Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:55:58 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 22 18 5 718 538 85 Max 23 19 6 725 551 90 Sum 805 673 199 25957 19497 3149 bravais-lattice index = 14 lattice parameter (alat) = 7.2377 a.u. unit-cell volume = 462.9333 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 10.00 number of Kohn-Sham states= 18 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 222.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.237651 celldm(2)= 1.000000 celldm(3)= 1.409922 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.409922 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.709259 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 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, 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 H 1.00 1.00790 H( 1.00) Si 4.00 28.08550 Si( 1.00) 12 Sym. Ops., with 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -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 = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 40 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031250 k( 2) = ( 0.0000000 0.0000000 0.1418519), wk = 0.0062500 k( 3) = ( 0.0000000 0.0000000 0.2837037), wk = 0.0062500 k( 4) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0187500 k( 5) = ( 0.0000000 0.1443376 0.1418519), wk = 0.0187500 k( 6) = ( 0.0000000 0.1443376 0.2837037), wk = 0.0187500 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0187500 k( 8) = ( 0.0000000 0.2886751 0.1418519), wk = 0.0187500 k( 9) = ( 0.0000000 0.2886751 0.2837037), wk = 0.0187500 k( 10) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0187500 k( 11) = ( 0.0000000 0.4330127 0.1418519), wk = 0.0187500 k( 12) = ( 0.0000000 0.4330127 0.2837037), wk = 0.0187500 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0093750 k( 14) = ( 0.0000000 -0.5773503 0.1418519), wk = 0.0187500 k( 15) = ( 0.0000000 -0.5773503 0.2837037), wk = 0.0187500 k( 16) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0187500 k( 17) = ( 0.1250000 0.2165064 0.1418519), wk = 0.0375000 k( 18) = ( 0.1250000 0.2165064 0.2837037), wk = 0.0375000 k( 19) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0375000 k( 20) = ( 0.1250000 0.3608439 0.1418519), wk = 0.0375000 k( 21) = ( 0.1250000 0.3608439 0.2837037), wk = 0.0375000 k( 22) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0375000 k( 23) = ( 0.1250000 0.5051815 0.1418519), wk = 0.0375000 k( 24) = ( 0.1250000 0.5051815 0.2837037), wk = 0.0375000 k( 25) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0187500 k( 26) = ( 0.2500000 0.4330127 0.1418519), wk = 0.0375000 k( 27) = ( 0.2500000 0.4330127 0.2837037), wk = 0.0375000 k( 28) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0187500 k( 29) = ( 0.2500000 0.5773503 0.1418519), wk = 0.0375000 k( 30) = ( 0.2500000 0.5773503 0.2837037), wk = 0.0375000 k( 31) = ( 0.0000000 0.1443376 -0.1418519), wk = 0.0187500 k( 32) = ( 0.0000000 0.1443376 -0.2837037), wk = 0.0187500 k( 33) = ( 0.0000000 0.2886751 -0.1418519), wk = 0.0187500 k( 34) = ( 0.0000000 0.2886751 -0.2837037), wk = 0.0187500 k( 35) = ( 0.0000000 0.4330127 -0.1418519), wk = 0.0187500 k( 36) = ( 0.0000000 0.4330127 -0.2837037), wk = 0.0187500 k( 37) = ( -0.1250000 0.3608439 -0.1418519), wk = 0.0375000 k( 38) = ( -0.1250000 0.3608439 -0.2837037), wk = 0.0375000 k( 39) = ( -0.1250000 0.5051815 -0.1418519), wk = 0.0375000 k( 40) = ( -0.1250000 0.5051815 -0.2837037), wk = 0.0375000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031250 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0062500 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0062500 k( 4) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0187500 k( 5) = ( 0.0000000 0.1250000 0.2000000), wk = 0.0187500 k( 6) = ( 0.0000000 0.1250000 0.4000000), wk = 0.0187500 k( 7) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0187500 k( 8) = ( 0.0000000 0.2500000 0.2000000), wk = 0.0187500 k( 9) = ( 0.0000000 0.2500000 0.4000000), wk = 0.0187500 k( 10) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0187500 k( 11) = ( 0.0000000 0.3750000 0.2000000), wk = 0.0187500 k( 12) = ( 0.0000000 0.3750000 0.4000000), wk = 0.0187500 k( 13) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0093750 k( 14) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0187500 k( 15) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0187500 k( 16) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0187500 k( 17) = ( 0.1250000 0.1250000 0.2000000), wk = 0.0375000 k( 18) = ( 0.1250000 0.1250000 0.4000000), wk = 0.0375000 k( 19) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0375000 k( 20) = ( 0.1250000 0.2500000 0.2000000), wk = 0.0375000 k( 21) = ( 0.1250000 0.2500000 0.4000000), wk = 0.0375000 k( 22) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0375000 k( 23) = ( 0.1250000 0.3750000 0.2000000), wk = 0.0375000 k( 24) = ( 0.1250000 0.3750000 0.4000000), wk = 0.0375000 k( 25) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0187500 k( 26) = ( 0.2500000 0.2500000 0.2000000), wk = 0.0375000 k( 27) = ( 0.2500000 0.2500000 0.4000000), wk = 0.0375000 k( 28) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0187500 k( 29) = ( 0.2500000 0.3750000 0.2000000), wk = 0.0375000 k( 30) = ( 0.2500000 0.3750000 0.4000000), wk = 0.0375000 k( 31) = ( 0.0000000 0.1250000 -0.2000000), wk = 0.0187500 k( 32) = ( 0.0000000 0.1250000 -0.4000000), wk = 0.0187500 k( 33) = ( 0.0000000 0.2500000 -0.2000000), wk = 0.0187500 k( 34) = ( 0.0000000 0.2500000 -0.4000000), wk = 0.0187500 k( 35) = ( 0.0000000 0.3750000 -0.2000000), wk = 0.0187500 k( 36) = ( 0.0000000 0.3750000 -0.4000000), wk = 0.0187500 k( 37) = ( -0.1250000 0.3750000 -0.2000000), wk = 0.0375000 k( 38) = ( -0.1250000 0.3750000 -0.4000000), wk = 0.0375000 k( 39) = ( -0.1250000 0.5000000 -0.2000000), wk = 0.0375000 k( 40) = ( -0.1250000 0.5000000 -0.4000000), wk = 0.0375000 Dense grid: 25957 G-vectors FFT dimensions: ( 36, 36, 50) Smooth grid: 19497 G-vectors FFT dimensions: ( 32, 32, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 140, 18) NL pseudopotentials 0.08 Mb ( 70, 72) Each V/rho on FFT grid 0.04 Mb ( 2592) Each G-vector array 0.01 Mb ( 720) G-vector shells 0.00 Mb ( 330) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.15 Mb ( 140, 72) Each subspace H/S matrix 0.00 Mb ( 18, 18) Each matrix 0.04 Mb ( 72, 2, 18) Arrays for rho mixing 0.32 Mb ( 2592, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 9.99888, renormalised to 10.00000 Starting wfc are 20 randomized atomic wfcs total cpu time spent up to now is 1.4 secs per-process dynamical memory: 16.5 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.1 total cpu time spent up to now is 2.7 secs total energy = -24.76733328 Ry Harris-Foulkes estimate = -24.94889585 Ry estimated scf accuracy < 0.39294930 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.93E-03, avg # of iterations = 1.7 total cpu time spent up to now is 3.6 secs total energy = -24.80616992 Ry Harris-Foulkes estimate = -24.80652401 Ry estimated scf accuracy < 0.00356138 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.56E-05, avg # of iterations = 4.4 total cpu time spent up to now is 4.9 secs total energy = -24.80695973 Ry Harris-Foulkes estimate = -24.80703787 Ry estimated scf accuracy < 0.00029330 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-06, avg # of iterations = 2.2 total cpu time spent up to now is 5.9 secs total energy = -24.80699265 Ry Harris-Foulkes estimate = -24.80700707 Ry estimated scf accuracy < 0.00002463 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.46E-07, avg # of iterations = 2.0 total cpu time spent up to now is 6.7 secs total energy = -24.80699497 Ry Harris-Foulkes estimate = -24.80699593 Ry estimated scf accuracy < 0.00000165 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-08, avg # of iterations = 2.6 total cpu time spent up to now is 7.7 secs total energy = -24.80699544 Ry Harris-Foulkes estimate = -24.80699543 Ry estimated scf accuracy < 0.00000003 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.76E-10, avg # of iterations = 2.5 total cpu time spent up to now is 8.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2453 PWs) bands (ev): -9.2836 -9.2836 -5.5965 -5.5965 -1.8410 -1.8410 1.9565 1.9565 1.9889 1.9889 4.1935 4.1935 5.7510 5.7510 5.7723 5.7723 6.9527 6.9527 occupation numbers 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 0.1419 ( 2458 PWs) bands (ev): -9.2483 -9.2483 -5.7379 -5.7379 -1.6853 -1.6853 1.9650 1.9650 1.9975 1.9975 4.1710 4.1710 5.7611 5.7611 5.7825 5.7825 7.1395 7.1395 occupation numbers 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 0.2837 ( 2440 PWs) bands (ev): -9.1878 -9.1878 -5.9536 -5.9536 -1.4483 -1.4483 1.9788 1.9788 2.0114 2.0114 4.1172 4.1172 5.7774 5.7774 5.7990 5.7990 7.6120 7.6120 occupation numbers 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 0.1443-0.0000 ( 2445 PWs) bands (ev): -9.1230 -9.1230 -5.5865 -5.5865 -1.8320 -1.8320 0.8211 0.8211 1.6373 1.6373 4.7404 4.7404 5.7967 5.7967 6.3778 6.3778 7.2377 7.2377 occupation numbers 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 0.1443 0.1419 ( 2443 PWs) bands (ev): -9.0879 -9.0879 -5.7158 -5.7158 -1.6991 -1.6991 0.7972 0.7972 1.6475 1.6475 4.8323 4.8323 5.8364 5.8364 6.3709 6.3709 7.3495 7.3495 occupation numbers 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 0.1443 0.2837 ( 2431 PWs) bands (ev): -9.0278 -9.0278 -5.9152 -5.9152 -1.4997 -1.4997 0.7776 0.7776 1.6629 1.6629 4.8166 4.8166 6.0079 6.0079 6.3772 6.3772 7.7825 7.7825 occupation numbers 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 0.2887-0.0000 ( 2426 PWs) bands (ev): -8.6601 -8.6601 -5.6337 -5.6337 -1.8472 -1.8472 -0.7222 -0.7222 1.0513 1.0513 4.3210 4.3210 6.3807 6.3807 7.1597 7.1597 7.5671 7.5671 occupation numbers 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 0.2887 0.1419 ( 2434 PWs) bands (ev): -8.6260 -8.6260 -5.7253 -5.7253 -1.7543 -1.7543 -0.8070 -0.8070 1.0627 1.0627 4.5056 4.5056 6.6698 6.6698 7.0428 7.0428 7.4881 7.4881 occupation numbers 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 0.2887 0.2837 ( 2437 PWs) bands (ev): -8.5676 -8.5676 -5.8713 -5.8713 -1.6634 -1.6634 -0.8492 -0.8492 1.0802 1.0802 4.5393 4.5393 7.0984 7.0984 7.3918 7.3918 7.4076 7.4076 occupation numbers 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 0.4330-0.0000 ( 2432 PWs) bands (ev): -7.9811 -7.9811 -5.9298 -5.9298 -2.0753 -2.0753 -1.5665 -1.5665 0.6191 0.6191 4.0839 4.0839 5.8131 5.8131 6.7167 6.7167 8.0974 8.0974 occupation numbers 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 0.4330 0.1419 ( 2439 PWs) bands (ev): -7.9498 -7.9498 -5.9669 -5.9669 -2.0352 -2.0352 -1.6970 -1.6970 0.6309 0.6309 4.2238 4.2238 5.8879 5.8879 6.9683 6.9683 7.9105 7.9105 occupation numbers 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 0.4330 0.2837 ( 2452 PWs) bands (ev): -7.8962 -7.8962 -6.0285 -6.0285 -2.1416 -2.1416 -1.6983 -1.6983 0.6496 0.6496 4.2312 4.2312 5.9511 5.9511 7.6788 7.6788 7.9339 7.9339 occupation numbers 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 = 0.0000-0.5774 0.0000 ( 2426 PWs) bands (ev): -7.4953 -7.4953 -6.2880 -6.2880 -2.3069 -2.3069 -1.6874 -1.6874 0.4662 0.4662 4.0758 4.0758 5.4445 5.4445 6.5349 6.5349 8.1205 8.1205 occupation numbers 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 = 0.0000-0.5774 0.1419 ( 2440 PWs) bands (ev): -7.4680 -7.4680 -6.2946 -6.2946 -2.3884 -2.3884 -1.7239 -1.7239 0.4779 0.4779 4.0672 4.0672 5.4767 5.4767 7.0754 7.0754 7.9219 7.9219 occupation numbers 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 = 0.0000-0.5774 0.2837 ( 2458 PWs) bands (ev): -7.4212 -7.4212 -6.3082 -6.3082 -2.5016 -2.5016 -1.7990 -1.7990 0.4970 0.4970 4.0988 4.0988 5.5157 5.5157 7.6472 7.6472 8.0900 8.0900 occupation numbers 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 = 0.1250 0.2165-0.0000 ( 2438 PWs) bands (ev): -8.8104 -8.8104 -5.6033 -5.6033 -1.8308 -1.8308 -0.2310 -0.2310 0.9069 0.9069 5.4313 5.4313 5.4584 5.4584 7.1699 7.1699 7.6236 7.6236 occupation numbers 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 = 0.1250 0.2165 0.1419 ( 2429 PWs) bands (ev): -8.7760 -8.7760 -5.7070 -5.7070 -1.7499 -1.7499 -0.2596 -0.2596 0.9251 0.9251 5.3928 5.3928 5.6624 5.6624 7.2586 7.2586 7.6849 7.6849 occupation numbers 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 = 0.1250 0.2165 0.2837 ( 2430 PWs) bands (ev): -8.7169 -8.7169 -5.8718 -5.8718 -1.6144 -1.6144 -0.3217 -0.3217 0.9535 0.9535 5.4130 5.4130 5.9030 5.9030 7.6121 7.6121 7.8551 7.8551 occupation numbers 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 = 0.1250 0.3608-0.0000 ( 2428 PWs) bands (ev): -8.2289 -8.2289 -5.7734 -5.7734 -1.8937 -1.8937 -1.2787 -1.2787 0.1647 0.1647 5.0809 5.0809 6.2313 6.2313 6.7180 6.7180 7.9520 7.9520 occupation numbers 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 = 0.1250 0.3608 0.1419 ( 2440 PWs) bands (ev): -8.1964 -8.1964 -5.8302 -5.8302 -1.8358 -1.8358 -1.3978 -1.3978 0.1925 0.1925 5.3103 5.3103 6.3487 6.3487 6.5733 6.5733 8.0327 8.0327 occupation numbers 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 = 0.1250 0.3608 0.2837 ( 2438 PWs) bands (ev): -8.1405 -8.1405 -5.9243 -5.9243 -1.8263 -1.8263 -1.4667 -1.4667 0.2134 0.2134 5.3114 5.3114 6.3498 6.3498 7.1279 7.1279 8.1483 8.1483 occupation numbers 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 = 0.1250 0.5052-0.0000 ( 2442 PWs) bands (ev): -7.5470 -7.5470 -6.2004 -6.2004 -2.1566 -2.1566 -1.6711 -1.6711 -0.1918 -0.1918 5.1035 5.1035 5.7419 5.7419 6.5623 6.5623 7.5484 7.5484 occupation numbers 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 = 0.1250 0.5052 0.1419 ( 2440 PWs) bands (ev): -7.5189 -7.5189 -6.2122 -6.2122 -2.1839 -2.1839 -1.7650 -1.7650 -0.1783 -0.1783 5.2370 5.2370 5.6465 5.6465 6.8508 6.8508 7.5830 7.5830 occupation numbers 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 = 0.1250 0.5052 0.2837 ( 2448 PWs) bands (ev): -7.4712 -7.4712 -6.2330 -6.2330 -2.3008 -2.3008 -1.8172 -1.8172 -0.1693 -0.1693 5.2265 5.2265 5.5438 5.5438 7.4227 7.4227 8.1057 8.1057 occupation numbers 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 = 0.2500 0.4330-0.0000 ( 2440 PWs) bands (ev): -7.5930 -7.5930 -6.1178 -6.1178 -1.9173 -1.9173 -1.6214 -1.6214 -0.8478 -0.8478 6.0279 6.0279 6.0354 6.0354 7.3558 7.3558 7.5363 7.5363 occupation numbers 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 = 0.2500 0.4330 0.1419 ( 2445 PWs) bands (ev): -7.5647 -7.5647 -6.1334 -6.1334 -1.9580 -1.9580 -1.6924 -1.6924 -0.8338 -0.8338 5.7479 5.7479 6.4331 6.4331 7.4546 7.4546 7.5715 7.5715 occupation numbers 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 = 0.2500 0.4330 0.2837 ( 2447 PWs) bands (ev): -7.5162 -7.5162 -6.1623 -6.1623 -1.9919 -1.9919 -1.8311 -1.8311 -0.8134 -0.8134 5.4171 5.4171 7.1359 7.1359 7.5948 7.5948 7.6673 7.6673 occupation numbers 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 = 0.2500 0.5774-0.0000 ( 2436 PWs) bands (ev): -7.0743 -7.0743 -6.5171 -6.5171 -1.9492 -1.9492 -1.7157 -1.7157 -1.2253 -1.2253 5.8861 5.8861 6.6601 6.6601 6.6618 6.6618 7.3588 7.3588 occupation numbers 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 = 0.2500 0.5774 0.1419 ( 2455 PWs) bands (ev): -7.0527 -7.0527 -6.5107 -6.5107 -2.0123 -2.0123 -1.7764 -1.7764 -1.2297 -1.2297 5.5955 5.5955 6.8523 6.8523 7.0477 7.0477 7.4631 7.4631 occupation numbers 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 = 0.2500 0.5774 0.2837 ( 2445 PWs) bands (ev): -7.0161 -7.0161 -6.5012 -6.5012 -2.1119 -2.1119 -1.8796 -1.8796 -1.2264 -1.2264 5.1847 5.1847 7.3728 7.3728 7.5051 7.5051 7.9478 7.9478 occupation numbers 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 0.1443-0.1419 ( 2443 PWs) bands (ev): -9.0879 -9.0879 -5.7155 -5.7155 -1.7057 -1.7057 0.8252 0.8252 1.6462 1.6462 4.6816 4.6816 5.9477 5.9477 6.3896 6.3896 7.3397 7.3397 occupation numbers 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 0.1443-0.2837 ( 2431 PWs) bands (ev): -9.0278 -9.0278 -5.9150 -5.9150 -1.5044 -1.5044 0.7958 0.7958 1.6621 1.6621 4.7253 4.7253 6.0815 6.0815 6.3891 6.3891 7.7325 7.7325 occupation numbers 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 0.2887-0.1419 ( 2434 PWs) bands (ev): -8.6261 -8.6261 -5.7235 -5.7235 -1.8278 -1.8278 -0.6884 -0.6884 1.0616 1.0616 4.2540 4.2540 6.5495 6.5495 7.3745 7.3745 7.5399 7.5399 occupation numbers 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 0.2887-0.2837 ( 2437 PWs) bands (ev): -8.5676 -8.5676 -5.8703 -5.8703 -1.7169 -1.7169 -0.7687 -0.7687 1.0795 1.0795 4.3868 4.3868 7.0130 7.0130 7.4381 7.4381 7.4753 7.4753 occupation numbers 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 0.4330-0.1419 ( 2439 PWs) bands (ev): -7.9500 -7.9500 -5.9638 -5.9638 -2.1992 -2.1992 -1.4959 -1.4959 0.6303 0.6303 4.0014 4.0014 5.8532 5.8532 7.2659 7.2659 7.9484 7.9484 occupation numbers 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 0.4330-0.2837 ( 2452 PWs) bands (ev): -7.8964 -7.8964 -6.0266 -6.0266 -2.2325 -2.2325 -1.5864 -1.5864 0.6492 0.6492 4.1065 4.1065 5.9514 5.9514 7.6976 7.6976 8.0222 8.0222 occupation numbers 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 =-0.1250 0.3608-0.1419 ( 2440 PWs) bands (ev): -8.1965 -8.1965 -5.8286 -5.8286 -1.9462 -1.9462 -1.2485 -1.2485 0.1699 0.1699 5.0014 5.0014 6.4767 6.4767 6.7986 6.7986 8.0890 8.0890 occupation numbers 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 =-0.1250 0.3608-0.2837 ( 2438 PWs) bands (ev): -8.1406 -8.1406 -5.9233 -5.9233 -1.9088 -1.9088 -1.3625 -1.3625 0.2010 0.2010 5.1336 5.1336 6.4927 6.4927 7.1241 7.1241 8.2358 8.2358 occupation numbers 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 =-0.1250 0.5052-0.1419 ( 2440 PWs) bands (ev): -7.5192 -7.5192 -6.2105 -6.2105 -2.2645 -2.2645 -1.6606 -1.6606 -0.1932 -0.1932 4.9821 4.9821 5.8014 5.8014 7.0403 7.0403 7.5461 7.5461 occupation numbers 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 =-0.1250 0.5052-0.2837 ( 2448 PWs) bands (ev): -7.4714 -7.4714 -6.2320 -6.2320 -2.3452 -2.3452 -1.7599 -1.7599 -0.1773 -0.1773 5.0642 5.0642 5.6666 5.6666 7.4521 7.4521 8.1290 8.1290 occupation numbers 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 2.7712 ev ! total energy = -24.80699545 Ry Harris-Foulkes estimate = -24.80699545 Ry estimated scf accuracy < 1.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -4.04202584 Ry hartree contribution = 5.25120993 Ry xc contribution = -14.08345157 Ry ewald contribution = -11.93272796 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 7 iterations Writing output data file SiH.save init_run : 0.36s CPU 0.40s WALL ( 1 calls) electrons : 7.01s CPU 7.27s WALL ( 1 calls) Called by init_run: wfcinit : 0.24s CPU 0.27s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 5.62s CPU 5.78s WALL ( 7 calls) sum_band : 1.17s CPU 1.22s WALL ( 7 calls) v_of_rho : 0.00s CPU 0.02s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.00s CPU 0.01s WALL ( 8 calls) newd : 0.21s CPU 0.22s WALL ( 8 calls) mix_rho : 0.02s CPU 0.01s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.02s WALL ( 600 calls) cegterg : 5.27s CPU 5.33s WALL ( 280 calls) Called by sum_band: sum_band:bec : 0.35s CPU 0.55s WALL ( 280 calls) addusdens : 0.06s CPU 0.07s WALL ( 7 calls) Called by *egterg: h_psi : 3.05s CPU 3.23s WALL ( 1101 calls) s_psi : 0.19s CPU 0.15s WALL ( 1101 calls) g_psi : 0.00s CPU 0.01s WALL ( 781 calls) cdiaghg : 1.86s CPU 1.77s WALL ( 1061 calls) cegterg:over : 0.10s CPU 0.12s WALL ( 781 calls) cegterg:upda : 0.09s CPU 0.10s WALL ( 781 calls) cegterg:last : 0.06s CPU 0.04s WALL ( 280 calls) cdiaghg:chol : 0.10s CPU 0.11s WALL ( 1061 calls) cdiaghg:inve : 0.03s CPU 0.02s WALL ( 1061 calls) cdiaghg:para : 0.13s CPU 0.14s WALL ( 2122 calls) Called by h_psi: h_psi:vloc : 2.76s CPU 2.88s WALL ( 1101 calls) h_psi:vnl : 0.28s CPU 0.34s WALL ( 1101 calls) add_vuspsi : 0.16s CPU 0.19s WALL ( 1101 calls) General routines calbec : 0.18s CPU 0.20s WALL ( 1381 calls) fft : 0.03s CPU 0.03s WALL ( 232 calls) ffts : 0.01s CPU 0.01s WALL ( 60 calls) fftw : 3.18s CPU 3.17s WALL ( 67408 calls) interpolate : 0.02s CPU 0.01s WALL ( 60 calls) Parallel routines fft_scatter : 1.59s CPU 1.63s WALL ( 67700 calls) PWSCF : 8.80s CPU 10.12s WALL This run was terminated on: 19:56: 8 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=