Program PWSCF v.5.1.1 starts on 28Aug2015 at 10:45:52 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 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 35 29 8 1115 803 124 Max 36 30 9 1120 827 129 Sum 1725 1405 401 53643 39223 6031 bravais-lattice index = 14 lattice parameter (alat) = 8.9365 a.u. unit-cell volume = 713.6815 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 80.00 number of Kohn-Sham states= 96 kinetic-energy cutoff = 55.0000 Ry charge density cutoff = 270.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.936514 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 Os read from file: /home/autes/Pseudo/Os.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 1bcb72221b6b17e70f20dab4cda9aff7 Pseudo is Ultrasoft + core correction, Zval = 16.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1275 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 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 Os 16.00 190.23000 Os( 1.00) Si 4.00 28.08550 Si( 1.00) 12 Sym. Ops. (no inversion) found ( 9 have fractional translation) 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 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) 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 ) f =( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 7 120 deg rotation - cart. axis [1,1,-1] cryst. s( 7) = ( 0 0 -1 ) f =( 0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.5000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) isym = 8 120 deg rotation - cart. axis [1,-1,1] cryst. s( 8) = ( 0 0 1 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) 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 ) f =( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) cart. s(10) = ( -0.0000000 -0.0000000 1.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) isym = 11 120 deg rotation - cart. axis [1,-1,-1] cryst. s(11) = ( 0 -1 0 ) f =( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(11) = ( -0.0000000 0.0000000 -1.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) isym = 12 120 deg rotation - cart. axis [-1,-1,1] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(12) = ( 0.0000000 -0.0000000 -1.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) double point group T (23) there are 7 classes and 3 irreducible representations the character table: E -E 3C2 4C3 -4C3 4C3' -4C3' -3C2 G_5 2.00 -2.00 0.00 1.00 -1.00 1.00 -1.00 G_6 2.00 -2.00 0.00 0.50 -0.50 -0.50 0.50 G_7 2.00 -2.00 0.00 0.50 -0.50 -0.50 0.50 imaginary part E -E 3C2 4C3 -4C3 4C3' -4C3' -3C2 G_5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_6 0.00 0.00 0.00 0.87 -0.87 0.87 -0.87 G_7 0.00 0.00 0.00 -0.87 0.87 -0.87 0.87 the symmetry operations in each class: E 1 3C2 -3C2 2 -2 3 -3 4 -4 4C3' 5 7 8 6 4C3 9 12 10 11 -E -1 -4C3' -5 -7 -8 -6 -4C3 -9 -12 -10 -11 Cartesian axes number of k points= 11 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 0.2000000), wk = 0.0480000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0480000 k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000 k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0960000 k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0640000 k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.1920000 k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.1920000 k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0640000 k( 11) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0960000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0480000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0480000 k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000 k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0960000 k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0640000 k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.1920000 k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.1920000 k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0640000 k( 11) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0960000 Dense grid: 53643 G-vectors FFT dimensions: ( 48, 48, 48) Smooth grid: 39223 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.30 Mb ( 208, 96) NL pseudopotentials 0.30 Mb ( 104, 192) Each V/rho on FFT grid 0.04 Mb ( 2304) Each G-vector array 0.01 Mb ( 1118) G-vector shells 0.00 Mb ( 302) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.22 Mb ( 208, 384) Each subspace H/S matrix 2.25 Mb ( 384, 384) Each matrix 0.56 Mb ( 192, 2, 96) Arrays for rho mixing 0.28 Mb ( 2304, 8) Initial potential from superposition of free atoms starting charge 79.99678, renormalised to 80.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 53.4 secs per-process dynamical memory: 36.9 Mb Self-consistent Calculation iteration # 1 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.08E-04, avg # of iterations = 5.8 total cpu time spent up to now is 73.9 secs total energy = -840.35285735 Ry Harris-Foulkes estimate = -840.39545727 Ry estimated scf accuracy < 0.16536272 Ry iteration # 2 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.07E-04, avg # of iterations = 1.0 total cpu time spent up to now is 79.3 secs total energy = -840.33599556 Ry Harris-Foulkes estimate = -840.35752323 Ry estimated scf accuracy < 0.05800175 Ry iteration # 3 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.25E-05, avg # of iterations = 2.0 total cpu time spent up to now is 86.0 secs total energy = -840.34118582 Ry Harris-Foulkes estimate = -840.34275459 Ry estimated scf accuracy < 0.00411570 Ry iteration # 4 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.14E-06, avg # of iterations = 5.6 total cpu time spent up to now is 96.9 secs total energy = -840.34223271 Ry Harris-Foulkes estimate = -840.34259133 Ry estimated scf accuracy < 0.00247883 Ry iteration # 5 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.10E-06, avg # of iterations = 1.0 total cpu time spent up to now is 101.8 secs total energy = -840.34159158 Ry Harris-Foulkes estimate = -840.34227644 Ry estimated scf accuracy < 0.00138473 Ry iteration # 6 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.73E-06, avg # of iterations = 2.4 total cpu time spent up to now is 108.8 secs total energy = -840.34204370 Ry Harris-Foulkes estimate = -840.34208371 Ry estimated scf accuracy < 0.00031145 Ry iteration # 7 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.89E-07, avg # of iterations = 1.0 total cpu time spent up to now is 113.6 secs total energy = -840.34195829 Ry Harris-Foulkes estimate = -840.34205030 Ry estimated scf accuracy < 0.00018604 Ry iteration # 8 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.33E-07, avg # of iterations = 2.1 total cpu time spent up to now is 120.1 secs total energy = -840.34200421 Ry Harris-Foulkes estimate = -840.34200606 Ry estimated scf accuracy < 0.00000664 Ry iteration # 9 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.30E-09, avg # of iterations = 2.0 total cpu time spent up to now is 126.2 secs total energy = -840.34200453 Ry Harris-Foulkes estimate = -840.34200499 Ry estimated scf accuracy < 0.00000129 Ry iteration # 10 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.61E-09, avg # of iterations = 2.1 total cpu time spent up to now is 132.7 secs total energy = -840.34200472 Ry Harris-Foulkes estimate = -840.34200473 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.86E-11, avg # of iterations = 3.5 total cpu time spent up to now is 142.4 secs total energy = -840.34200473 Ry Harris-Foulkes estimate = -840.34200474 Ry estimated scf accuracy < 0.00000003 Ry iteration # 12 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.86E-11, avg # of iterations = 2.0 total cpu time spent up to now is 149.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4945 PWs) bands (ev): -66.0944 -66.0944 -66.0677 -66.0677 -66.0677 -66.0677 -66.0677 -66.0677 -34.5404 -34.5404 -34.5404 -34.5404 -34.5379 -34.5379 -34.4550 -34.4550 -22.5605 -22.5605 -22.5326 -22.5326 -22.5326 -22.5326 -22.4164 -22.4164 -22.3839 -22.3839 -22.3839 -22.3839 -22.2038 -22.2038 -22.2038 -22.2038 6.1594 6.1594 10.6980 10.6980 10.6980 10.6980 10.8264 10.8264 13.4086 13.4086 13.4954 13.4954 13.4954 13.4954 14.5269 14.5269 14.5269 14.5269 14.6701 14.6701 14.7853 14.7853 15.5081 15.5081 15.5081 15.5081 15.6847 15.6847 15.7086 15.7086 15.7086 15.7086 16.8403 16.8403 16.8403 16.8403 16.8468 16.8468 19.0897 19.0897 19.4610 19.4610 19.4610 19.4610 19.7879 19.7879 19.7879 19.7879 21.0621 21.0621 21.3637 21.3637 21.3637 21.3637 23.0431 23.0431 23.0431 23.0431 23.3367 23.3367 24.3090 24.3090 24.6564 24.6564 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 0.2000 ( 4921 PWs) bands (ev): -66.0925 -66.0925 -66.0731 -66.0731 -66.0670 -66.0670 -66.0648 -66.0648 -34.5493 -34.5474 -34.5420 -34.5409 -34.5233 -34.5222 -34.4612 -34.4612 -22.5878 -22.5477 -22.5438 -22.5437 -22.5158 -22.4947 -22.4498 -22.4472 -22.4023 -22.3620 -22.3585 -22.3192 -22.2360 -22.2157 -22.2072 -22.2051 6.4722 6.4724 9.8937 9.9113 10.7935 10.8288 11.1262 11.2368 12.8034 12.8304 13.5104 13.5868 13.9516 13.9779 14.0387 14.0620 14.1557 14.2417 14.9471 14.9802 15.3579 15.4206 15.4443 15.4552 15.4612 15.5619 15.6272 15.6646 15.6933 15.9173 15.9581 15.9823 16.5517 16.6584 16.7772 16.9647 17.2932 17.3247 18.5521 18.7333 19.0166 19.0748 19.4972 19.5935 19.6390 19.7382 19.8589 20.0034 20.6013 20.8285 20.9921 21.0185 21.5929 21.7887 22.7043 22.7674 22.8887 23.1422 23.4541 23.5569 23.8066 23.8428 23.9968 24.1787 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 0.9999 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 0.4000 ( 4929 PWs) bands (ev): -66.0872 -66.0872 -66.0801 -66.0801 -66.0656 -66.0656 -66.0645 -66.0645 -34.5506 -34.5485 -34.5468 -34.5450 -34.5009 -34.5004 -34.4782 -34.4780 -22.5931 -22.5759 -22.5392 -22.5271 -22.5094 -22.4897 -22.4742 -22.4524 -22.3900 -22.3461 -22.3034 -22.2648 -22.2647 -22.2429 -22.2411 -22.2258 7.3581 7.3585 8.6325 8.6336 10.9572 11.0282 11.1868 11.2679 12.6284 12.7259 13.1387 13.1627 13.9371 14.0791 14.3035 14.3987 14.6095 14.6624 14.6706 14.7660 15.3105 15.3128 15.3706 15.3912 15.6650 15.6959 15.7138 15.8698 16.0458 16.1648 16.1749 16.1883 16.5722 16.7097 17.0421 17.1307 17.1317 17.3315 17.7393 18.0068 18.9033 19.0342 19.1176 19.2789 19.6427 19.7300 19.8803 20.0591 20.2036 20.3596 20.4967 20.5101 21.9581 22.0465 22.4546 22.5750 22.7232 22.7305 23.0500 23.3737 23.6314 23.8169 23.9214 24.2050 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 0.9951 0.0049 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 0.2000 0.2000 ( 4931 PWs) bands (ev): -66.0907 -66.0907 -66.0747 -66.0747 -66.0677 -66.0677 -66.0644 -66.0644 -34.5505 -34.5493 -34.5394 -34.5393 -34.5185 -34.5171 -34.4670 -34.4669 -22.5902 -22.5616 -22.5519 -22.5209 -22.5087 -22.4858 -22.4591 -22.4339 -22.4254 -22.3854 -22.3220 -22.2897 -22.2496 -22.2486 -22.2066 -22.1991 6.7764 6.7779 9.8597 9.9098 10.3519 10.4046 11.3217 11.3686 12.7648 12.8008 13.1415 13.1986 13.5951 13.6774 13.9121 13.9548 14.5731 14.6270 15.1632 15.2617 15.2991 15.3399 15.4151 15.4857 15.5297 15.5772 15.6936 15.7457 15.8610 15.9471 16.1968 16.3645 16.5173 16.5476 16.7410 16.9709 17.5296 17.6382 18.4945 18.6602 18.6809 18.8757 19.0506 19.1525 19.4681 19.7236 19.7812 20.0072 20.3449 20.5372 20.9568 21.0582 21.5312 21.8686 22.4689 22.6067 22.9431 23.1595 23.2796 23.4607 23.5448 23.6269 23.7887 23.9210 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 0.9999 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 0.2000 0.4000 ( 4916 PWs) bands (ev): -66.0859 -66.0859 -66.0798 -66.0798 -66.0667 -66.0667 -66.0650 -66.0650 -34.5484 -34.5474 -34.5428 -34.5422 -34.5021 -34.5013 -34.4823 -34.4820 -22.5888 -22.5758 -22.5385 -22.5234 -22.5046 -22.4878 -22.4621 -22.4462 -22.4069 -22.3672 -22.3172 -22.2903 -22.2599 -22.2412 -22.2198 -22.2118 7.6364 7.6412 8.8614 8.8739 10.5777 10.5930 11.1099 11.1337 12.7240 12.8070 12.8504 12.9105 13.7925 13.8233 14.1795 14.2217 14.3920 14.6260 14.8651 14.9601 15.2449 15.3148 15.3278 15.4058 15.6253 15.6418 15.8549 15.9249 16.0841 16.1561 16.4245 16.4725 16.6865 16.8158 17.1243 17.2192 17.4420 17.6201 17.7936 18.0402 18.5332 18.6733 18.7241 18.7748 19.3934 19.5725 19.6979 19.9605 20.2862 20.3565 20.6283 20.7481 21.8605 22.1652 22.3991 22.5371 22.8442 22.9072 23.0013 23.2009 23.4330 23.5440 23.6102 23.7081 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 0.4000 0.4000 ( 4911 PWs) bands (ev): -66.0829 -66.0829 -66.0802 -66.0802 -66.0677 -66.0677 -66.0666 -66.0666 -34.5430 -34.5424 -34.5392 -34.5391 -34.5010 -34.5004 -34.4922 -34.4920 -22.5762 -22.5687 -22.5472 -22.5345 -22.4908 -22.4552 -22.4518 -22.4451 -22.4169 -22.3847 -22.3580 -22.3423 -22.2329 -22.2187 -22.2119 -22.2093 8.4154 8.4276 9.3508 9.3651 9.7361 9.7501 10.4429 10.4787 12.8633 12.9279 13.2030 13.2662 13.3165 13.3726 13.9778 13.9989 14.3498 14.4703 14.7575 14.8125 14.8753 14.9374 15.0903 15.1451 15.9229 15.9990 16.3102 16.3440 16.4348 16.4682 16.6668 16.7495 16.9403 17.1146 17.2142 17.2938 17.5315 17.6408 17.7510 17.9434 18.0769 18.1303 18.2204 18.3589 19.1039 19.1340 19.3022 19.4088 20.6313 20.7552 20.8801 20.9058 21.5317 21.7636 21.8629 21.9595 22.9126 23.1471 23.1929 23.3360 23.3910 23.4354 23.6410 23.7894 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 = 0.2000 0.2000 0.2000 ( 4917 PWs) bands (ev): -66.0890 -66.0890 -66.0754 -66.0754 -66.0684 -66.0684 -66.0645 -66.0645 -34.5499 -34.5489 -34.5374 -34.5367 -34.5164 -34.5146 -34.4724 -34.4722 -22.5921 -22.5667 -22.5586 -22.5004 -22.4974 -22.4891 -22.4655 -22.4306 -22.4173 -22.4057 -22.3095 -22.2837 -22.2687 -22.2343 -22.2310 -22.1897 7.0740 7.0744 9.8760 9.9782 10.2298 10.3619 11.1906 11.2070 12.3842 12.3940 13.0197 13.0888 13.7093 13.7281 13.8452 14.0388 14.5371 14.5738 15.0284 15.2666 15.3196 15.3730 15.5469 15.5845 15.5874 15.6307 15.7200 15.8127 15.9866 16.0026 16.2450 16.3739 16.7068 16.7777 16.9079 16.9868 17.4664 17.5395 18.3995 18.5238 18.6338 18.8639 18.9762 18.9983 19.0085 19.1362 19.6973 19.9191 20.3675 20.4924 20.8963 21.0171 21.5332 21.9255 22.3182 22.3677 22.8182 23.0688 23.2042 23.2523 23.3072 23.3810 24.0075 24.0656 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 = 0.2000 0.2000 0.4000 ( 4921 PWs) bands (ev): -66.0847 -66.0847 -66.0793 -66.0793 -66.0677 -66.0677 -66.0658 -66.0658 -34.5460 -34.5451 -34.5396 -34.5390 -34.5040 -34.5030 -34.4865 -34.4861 -22.5918 -22.5821 -22.5419 -22.5129 -22.4896 -22.4707 -22.4626 -22.4459 -22.4200 -22.3800 -22.3234 -22.2930 -22.2682 -22.2456 -22.2179 -22.1975 7.9083 7.9129 9.0774 9.0902 10.5366 10.5662 11.0518 11.0948 12.1481 12.1725 12.6714 12.7106 13.8192 13.8885 14.1769 14.2653 14.4767 14.5313 14.7913 14.8698 15.2234 15.2730 15.3368 15.3735 15.7380 15.8084 15.9751 16.0673 16.1738 16.2309 16.3137 16.4315 16.7642 16.8027 17.0631 17.1418 17.4676 17.7279 17.8881 18.1374 18.4116 18.4717 18.5866 18.7178 19.1625 19.2861 19.4159 19.6489 20.3612 20.4372 20.6118 20.6976 21.7770 22.0063 22.2997 22.4237 22.5522 22.7322 22.9152 23.0839 23.3389 23.4476 23.9035 24.0142 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 = 0.2000 0.4000 0.4000 ( 4915 PWs) bands (ev): -66.0816 -66.0816 -66.0791 -66.0791 -66.0689 -66.0689 -66.0677 -66.0677 -34.5398 -34.5391 -34.5357 -34.5351 -34.5045 -34.5035 -34.4963 -34.4958 -22.5944 -22.5904 -22.5308 -22.5115 -22.4786 -22.4612 -22.4508 -22.4339 -22.4251 -22.3910 -22.3518 -22.3234 -22.2581 -22.2483 -22.2020 -22.1944 8.6622 8.6715 9.5068 9.5392 9.9452 9.9986 10.5707 10.6121 12.1703 12.2200 12.5760 12.6623 13.4673 13.5651 13.9105 13.9499 14.5610 14.6011 14.7643 14.8046 15.0218 15.0921 15.1550 15.2053 15.8642 15.8953 15.9986 16.0372 16.1649 16.2172 16.3178 16.4384 16.9469 17.0779 17.2558 17.4253 17.6498 17.7880 17.9470 18.0717 18.1505 18.2075 18.3151 18.5742 18.9723 19.0332 19.1460 19.2676 20.5232 20.6136 20.6764 20.7749 21.5127 21.7192 21.9352 22.0118 22.7566 22.8740 23.0315 23.1951 24.0805 24.1588 24.3124 24.4271 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 = 0.4000 0.4000 0.4000 ( 4878 PWs) bands (ev): -66.0786 -66.0786 -66.0770 -66.0770 -66.0713 -66.0713 -66.0703 -66.0703 -34.5317 -34.5309 -34.5285 -34.5273 -34.5111 -34.5097 -34.5060 -34.5051 -22.6103 -22.6088 -22.5084 -22.4845 -22.4802 -22.4675 -22.4611 -22.4462 -22.3948 -22.3642 -22.3491 -22.3043 -22.2983 -22.2850 -22.1940 -22.1912 9.3173 9.3245 9.8433 9.9315 10.1440 10.2958 10.5249 10.5829 11.7594 11.8519 12.0466 12.2065 13.0149 13.1389 13.3406 13.3845 14.7301 14.7637 14.9048 14.9099 14.9917 14.9949 15.2770 15.2829 15.2895 15.4254 15.6953 15.6964 15.7310 15.7581 15.8075 15.8387 17.4481 17.5251 17.6700 17.9364 17.9844 18.1891 18.2807 18.3067 18.3893 18.5569 18.6024 18.7517 18.7649 18.8620 19.0169 19.0261 20.4201 20.4933 20.5475 20.6273 21.2679 21.2838 21.4102 21.4995 22.8251 22.9682 23.0130 23.2025 24.2050 24.2425 24.8453 24.9064 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 0.4000 0.2000 ( 4916 PWs) bands (ev): -66.0859 -66.0859 -66.0798 -66.0798 -66.0667 -66.0667 -66.0650 -66.0650 -34.5485 -34.5473 -34.5429 -34.5422 -34.5021 -34.5014 -34.4823 -34.4821 -22.5887 -22.5774 -22.5374 -22.5229 -22.5036 -22.4835 -22.4661 -22.4482 -22.4068 -22.3676 -22.3147 -22.2923 -22.2600 -22.2382 -22.2242 -22.2099 7.6351 7.6399 8.8574 8.8630 10.6086 10.6434 11.1112 11.1722 12.6781 12.7117 12.8286 12.8535 13.7796 13.8404 14.0151 14.1647 14.5530 14.6084 14.8236 14.8514 15.2664 15.3189 15.3748 15.4112 15.6505 15.6887 15.9809 16.1000 16.2976 16.4030 16.4780 16.5228 16.5419 16.6708 17.1680 17.2004 17.2799 17.4695 17.7760 18.0438 18.6115 18.6369 18.7835 18.8345 19.3596 19.5525 19.6810 19.8564 20.2493 20.3456 20.5513 20.6479 21.7391 21.8858 22.1434 22.1665 22.8678 22.9402 23.1117 23.2254 23.4258 23.7040 23.8639 24.0910 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 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 20.1312 ev ! total energy = -840.34200474 Ry Harris-Foulkes estimate = -840.34200474 Ry estimated scf accuracy < 1.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -198.07767593 Ry hartree contribution = 145.91476038 Ry xc contribution = -173.63429485 Ry ewald contribution = -614.54479104 Ry smearing contrib. (-TS) = -0.00000330 Ry convergence has been achieved in 12 iterations Writing output data file SiOs.save init_run : 4.90s CPU 21.44s WALL ( 1 calls) electrons : 93.18s CPU 96.67s WALL ( 1 calls) Called by init_run: wfcinit : 2.00s CPU 2.95s WALL ( 1 calls) potinit : 0.38s CPU 2.47s WALL ( 1 calls) Called by electrons: c_bands : 79.48s CPU 80.18s WALL ( 13 calls) sum_band : 9.92s CPU 10.77s WALL ( 13 calls) v_of_rho : 0.25s CPU 1.81s WALL ( 13 calls) v_h : 0.01s CPU 0.15s WALL ( 13 calls) v_xc : 0.23s CPU 1.14s WALL ( 13 calls) newd : 3.25s CPU 3.49s WALL ( 13 calls) mix_rho : 0.42s CPU 1.28s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.12s WALL ( 297 calls) cegterg : 77.36s CPU 77.79s WALL ( 143 calls) Called by sum_band: sum_band:bec : 1.25s CPU 1.28s WALL ( 143 calls) addusdens : 0.88s CPU 0.88s WALL ( 13 calls) Called by *egterg: h_psi : 31.61s CPU 32.44s WALL ( 521 calls) s_psi : 4.76s CPU 4.87s WALL ( 521 calls) g_psi : 0.07s CPU 0.15s WALL ( 367 calls) cdiaghg : 26.63s CPU 26.78s WALL ( 499 calls) cegterg:over : 6.74s CPU 6.66s WALL ( 367 calls) cegterg:upda : 1.38s CPU 1.53s WALL ( 367 calls) cegterg:last : 0.85s CPU 0.86s WALL ( 143 calls) Called by h_psi: h_psi:vloc : 22.31s CPU 22.43s WALL ( 521 calls) h_psi:vnl : 9.22s CPU 9.88s WALL ( 521 calls) add_vuspsi : 3.53s CPU 3.79s WALL ( 521 calls) General routines calbec : 7.92s CPU 8.24s WALL ( 664 calls) fft : 0.88s CPU 2.29s WALL ( 397 calls) ffts : 0.06s CPU 0.12s WALL ( 104 calls) fftw : 26.13s CPU 26.21s WALL ( 164980 calls) interpolate : 0.16s CPU 0.23s WALL ( 104 calls) Parallel routines fft_scatter : 17.17s CPU 17.38s WALL ( 165481 calls) PWSCF : 1m44.48s CPU 2m38.65s WALL This run was terminated on: 10:48:26 28Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=