Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 9:47:22 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P renormalized 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 62 42 11 2566 1439 205 Max 63 43 12 2573 1457 210 Sum 4507 3091 847 184975 104277 14997 bravais-lattice index = 14 lattice parameter (alat) = 15.9531 a.u. unit-cell volume = 2646.0417 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 134.00 number of Kohn-Sham states= 160 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 258.0000 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)= 15.953067 celldm(2)= 1.000000 celldm(3)= 0.752547 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 0.752547 ) 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 1.328821 ) PseudoPot. # 1 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 PseudoPot. # 2 for Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1223 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 Si 4.00 28.08550 Si( 1.00) Y 11.00 88.90590 Y( 1.00) 24 Sym. Ops., with inversion, found (12 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 =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3762734 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 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 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3762734 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3762734 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3762734 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) ( -1 0 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 = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 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 = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3762734 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3762734 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3762734 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(16) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3762734 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3762734 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3762734 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3762734 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3762734 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 6 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.4429403), wk = 0.0740741 k( 3) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.2222222 k( 4) = ( 0.0000000 0.3849002 0.4429403), wk = 0.4444444 k( 5) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.5773503 0.4429403), wk = 0.1481481 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.2222222 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.4444444 k( 5) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 Dense grid: 184975 G-vectors FFT dimensions: ( 81, 81, 64) Smooth grid: 104277 G-vectors FFT dimensions: ( 72, 72, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.92 Mb ( 376, 160) NL pseudopotentials 1.56 Mb ( 188, 544) Each V/rho on FFT grid 0.10 Mb ( 6561) Each G-vector array 0.02 Mb ( 2568) G-vector shells 0.01 Mb ( 1315) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.67 Mb ( 376, 640) Each subspace H/S matrix 0.17 Mb ( 106, 106) Each matrix 2.66 Mb ( 544, 2, 160) Arrays for rho mixing 0.80 Mb ( 6561, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 133.95600, renormalised to 134.00000 Starting wfc are 308 randomized atomic wfcs total cpu time spent up to now is 6.8 secs per-process dynamical memory: 63.3 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.39E-04, avg # of iterations = 2.2 total cpu time spent up to now is 17.8 secs total energy = -904.18275919 Ry Harris-Foulkes estimate = -904.57984600 Ry estimated scf accuracy < 0.59599793 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.45E-04, avg # of iterations = 5.2 total cpu time spent up to now is 27.1 secs total energy = -903.89961160 Ry Harris-Foulkes estimate = -904.81550891 Ry estimated scf accuracy < 2.70687207 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.45E-04, avg # of iterations = 5.2 total cpu time spent up to now is 35.6 secs total energy = -904.33827642 Ry Harris-Foulkes estimate = -904.51617970 Ry estimated scf accuracy < 0.67892348 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.45E-04, avg # of iterations = 2.8 total cpu time spent up to now is 41.5 secs total energy = -904.43536596 Ry Harris-Foulkes estimate = -904.44090670 Ry estimated scf accuracy < 0.01695330 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-05, avg # of iterations = 6.7 total cpu time spent up to now is 51.2 secs total energy = -904.43921345 Ry Harris-Foulkes estimate = -904.43992305 Ry estimated scf accuracy < 0.00274069 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-06, avg # of iterations = 3.2 total cpu time spent up to now is 57.6 secs total energy = -904.43953485 Ry Harris-Foulkes estimate = -904.43954428 Ry estimated scf accuracy < 0.00003242 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-08, avg # of iterations = 5.0 total cpu time spent up to now is 66.6 secs total energy = -904.43955432 Ry Harris-Foulkes estimate = -904.43955717 Ry estimated scf accuracy < 0.00000863 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.44E-09, avg # of iterations = 3.0 total cpu time spent up to now is 72.9 secs total energy = -904.43955527 Ry Harris-Foulkes estimate = -904.43955549 Ry estimated scf accuracy < 0.00000075 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.60E-10, avg # of iterations = 3.5 total cpu time spent up to now is 80.3 secs total energy = -904.43955544 Ry Harris-Foulkes estimate = -904.43955545 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-11, avg # of iterations = 3.3 total cpu time spent up to now is 87.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13033 PWs) bands (ev): -32.3668 -32.3668 -32.3386 -32.3386 -32.3346 -32.3346 -32.3346 -32.3346 -32.3231 -32.3231 -32.3231 -32.3231 -32.2615 -32.2615 -32.2573 -32.2573 -32.1697 -32.1697 -32.1693 -32.1693 -13.4218 -13.4218 -13.4201 -13.4201 -13.3887 -13.3887 -13.3811 -13.3811 -13.3632 -13.3632 -13.3536 -13.3536 -13.3502 -13.3502 -13.3101 -13.3101 -13.2080 -13.2080 -13.1326 -13.1326 -12.1200 -12.1200 -12.1031 -12.1031 -12.0175 -12.0175 -11.9980 -11.9980 -11.9895 -11.9895 -11.9845 -11.9845 -11.9668 -11.9668 -11.9582 -11.9582 -11.9469 -11.9469 -11.9229 -11.9229 -11.9037 -11.9037 -11.8465 -11.8465 -11.8095 -11.8095 -11.8066 -11.8066 -11.7979 -11.7979 -11.7297 -11.7297 -11.7162 -11.7162 -11.7113 -11.7113 -11.5309 -11.5309 -11.5300 -11.5300 1.6721 1.6721 2.9778 2.9778 2.9853 2.9853 3.5120 3.5120 3.5186 3.5186 3.5504 3.5504 6.2752 6.2752 6.7838 6.7838 7.1141 7.1141 7.1364 7.1364 7.5648 7.5648 7.5724 7.5724 7.5948 7.5948 7.8812 7.8812 7.9154 7.9154 8.5847 8.5847 8.5968 8.5968 8.9529 8.9529 9.0534 9.0534 9.0609 9.0609 9.0616 9.0616 9.2113 9.2113 9.3150 9.3150 9.3527 9.3527 9.6568 9.6568 9.7798 9.7798 9.8174 9.8174 9.8379 9.8379 9.8474 9.8474 10.4740 10.4740 10.4859 10.4859 10.7814 10.7814 10.8683 10.8683 11.1413 11.1413 11.1773 11.1773 11.1965 11.1965 11.7828 11.7828 11.8156 11.8156 11.9453 11.9454 12.0631 12.0639 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4429 ( 13040 PWs) bands (ev): -32.3593 -32.3593 -32.3453 -32.3453 -32.3317 -32.3317 -32.3317 -32.3317 -32.3260 -32.3260 -32.3260 -32.3260 -32.2387 -32.2387 -32.2361 -32.2361 -32.1926 -32.1926 -32.1922 -32.1922 -13.3843 -13.3843 -13.3823 -13.3823 -13.3713 -13.3713 -13.3649 -13.3649 -13.3636 -13.3636 -13.3379 -13.3379 -13.3241 -13.3241 -13.2940 -13.2940 -13.2353 -13.2353 -13.1748 -13.1748 -12.0736 -12.0736 -12.0397 -12.0397 -12.0242 -12.0242 -11.9936 -11.9936 -11.9868 -11.9868 -11.9659 -11.9659 -11.9434 -11.9434 -11.9388 -11.9388 -11.9078 -11.9078 -11.8988 -11.8988 -11.8806 -11.8806 -11.8570 -11.8570 -11.8473 -11.8473 -11.8153 -11.8153 -11.7860 -11.7860 -11.7497 -11.7497 -11.7270 -11.7270 -11.7206 -11.7206 -11.6963 -11.6963 -11.6880 -11.6880 2.0528 2.0528 2.9483 2.9483 3.1403 3.1403 3.1456 3.1456 3.4247 3.4247 3.4270 3.4270 6.8119 6.8119 6.9163 6.9163 6.9575 6.9575 7.3405 7.3405 7.3805 7.3805 7.5085 7.5085 7.9792 7.9792 8.0437 8.0437 8.4130 8.4130 8.4203 8.4203 8.4986 8.4986 8.5034 8.5034 8.6624 8.6624 8.9526 8.9526 9.0698 9.0698 9.0731 9.0731 9.1801 9.1801 9.1906 9.1906 9.2140 9.2140 9.7234 9.7234 9.9303 9.9303 9.9592 9.9592 10.2228 10.2228 10.2450 10.2450 10.8761 10.8761 10.9352 10.9352 11.2104 11.2104 11.2520 11.2520 11.3888 11.3888 11.3988 11.3988 11.6044 11.6044 11.6338 11.6338 12.3653 12.3653 12.3826 12.3826 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0002 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 13053 PWs) bands (ev): -32.3637 -32.3637 -32.3386 -32.3386 -32.3378 -32.3378 -32.3346 -32.3346 -32.3244 -32.3244 -32.3231 -32.3231 -32.2601 -32.2601 -32.2573 -32.2573 -32.1696 -32.1696 -32.1693 -32.1693 -13.4234 -13.4234 -13.4192 -13.4192 -13.3894 -13.3894 -13.3866 -13.3866 -13.3709 -13.3709 -13.3566 -13.3566 -13.3528 -13.3528 -13.2810 -13.2810 -13.1958 -13.1958 -13.1536 -13.1536 -12.1149 -12.1149 -12.1046 -12.1046 -12.0495 -12.0495 -12.0125 -12.0125 -11.9947 -11.9947 -11.9777 -11.9777 -11.9682 -11.9682 -11.9490 -11.9490 -11.9279 -11.9279 -11.9043 -11.9043 -11.8786 -11.8786 -11.8480 -11.8480 -11.8156 -11.8156 -11.8022 -11.8022 -11.7800 -11.7800 -11.7537 -11.7537 -11.7304 -11.7304 -11.7174 -11.7174 -11.5325 -11.5325 -11.5292 -11.5292 1.9635 1.9635 2.6634 2.6634 2.8506 2.8506 3.3528 3.3528 3.5036 3.5036 3.7211 3.7211 6.4168 6.4168 6.9045 6.9045 6.9334 6.9334 7.3000 7.3000 7.4787 7.4787 7.7888 7.7888 7.8625 7.8625 7.9478 7.9478 8.0416 8.0416 8.3402 8.3402 8.3946 8.3946 8.6876 8.6876 8.7053 8.7053 8.8779 8.8779 9.1133 9.1133 9.1751 9.1751 9.1827 9.1827 9.3077 9.3077 9.6777 9.6777 9.7414 9.7414 9.8597 9.8597 10.2408 10.2408 10.4120 10.4120 10.4324 10.4324 10.6133 10.6133 10.6872 10.6872 11.0274 11.0274 11.2298 11.2298 11.3549 11.3549 11.4836 11.4836 11.6915 11.6915 11.9292 11.9292 11.9724 11.9724 12.0382 12.0382 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.4429 ( 13049 PWs) bands (ev): -32.3572 -32.3572 -32.3447 -32.3447 -32.3337 -32.3337 -32.3319 -32.3319 -32.3267 -32.3267 -32.3265 -32.3265 -32.2380 -32.2380 -32.2362 -32.2362 -32.1925 -32.1925 -32.1922 -32.1922 -13.3925 -13.3925 -13.3864 -13.3864 -13.3778 -13.3778 -13.3676 -13.3676 -13.3492 -13.3492 -13.3315 -13.3315 -13.3075 -13.3075 -13.3008 -13.3008 -13.2262 -13.2262 -13.1926 -13.1926 -12.0683 -12.0683 -12.0497 -12.0497 -12.0214 -12.0214 -11.9917 -11.9917 -11.9751 -11.9751 -11.9658 -11.9658 -11.9498 -11.9498 -11.9460 -11.9460 -11.9148 -11.9148 -11.9038 -11.9038 -11.8814 -11.8814 -11.8592 -11.8592 -11.8361 -11.8361 -11.8045 -11.8045 -11.7683 -11.7683 -11.7608 -11.7608 -11.7437 -11.7437 -11.7310 -11.7310 -11.6909 -11.6909 -11.6794 -11.6794 2.3129 2.3129 2.8954 2.8954 2.9471 2.9471 3.2060 3.2060 3.2982 3.2982 3.3707 3.3707 6.6100 6.6100 6.8084 6.8084 6.8848 6.8848 7.1681 7.1681 7.4864 7.4864 7.9303 7.9303 7.9762 7.9762 8.2504 8.2504 8.2918 8.2918 8.3765 8.3765 8.5759 8.5759 8.6078 8.6078 8.6784 8.6784 8.9024 8.9024 8.9316 8.9316 9.1261 9.1261 9.1522 9.1522 9.1940 9.1940 9.5859 9.5859 9.7405 9.7405 10.0934 10.0934 10.2666 10.2666 10.4567 10.4567 10.5310 10.5310 10.9590 10.9590 11.0814 11.0814 11.0976 11.0976 11.1390 11.1390 11.2264 11.2264 11.5326 11.5326 11.6127 11.6127 11.8158 11.8158 11.8765 11.8766 12.1768 12.1772 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7506 0.7506 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 13041 PWs) bands (ev): -32.3618 -32.3618 -32.3386 -32.3386 -32.3373 -32.3373 -32.3373 -32.3373 -32.3239 -32.3239 -32.3239 -32.3239 -32.2584 -32.2584 -32.2584 -32.2584 -32.1695 -32.1695 -32.1695 -32.1695 -13.4236 -13.4236 -13.4186 -13.4186 -13.3932 -13.3932 -13.3874 -13.3874 -13.3643 -13.3643 -13.3636 -13.3636 -13.3576 -13.3576 -13.2636 -13.2636 -13.1787 -13.1787 -13.1783 -13.1783 -12.1139 -12.1139 -12.1025 -12.1025 -12.0521 -12.0521 -12.0346 -12.0346 -12.0056 -12.0056 -11.9647 -11.9647 -11.9511 -11.9511 -11.9496 -11.9496 -11.9312 -11.9312 -11.8980 -11.8980 -11.8688 -11.8688 -11.8234 -11.8234 -11.8167 -11.8167 -11.8005 -11.8005 -11.7986 -11.7986 -11.7638 -11.7638 -11.7295 -11.7295 -11.7250 -11.7250 -11.5326 -11.5326 -11.5292 -11.5292 2.3600 2.3600 2.3635 2.3635 2.7163 2.7163 3.1528 3.1528 3.6870 3.6870 3.6876 3.6876 6.7209 6.7209 7.0540 7.0540 7.0835 7.0835 7.1280 7.1280 7.1354 7.1354 7.8521 7.8521 7.8535 7.8535 7.8980 7.8980 7.9956 7.9956 8.0690 8.0690 8.4707 8.4707 8.4858 8.4858 8.8803 8.8803 8.9389 8.9389 9.2336 9.2336 9.2779 9.2779 9.2967 9.2967 9.3070 9.3070 9.6993 9.6993 9.8119 9.8119 9.8187 9.8187 9.8592 9.8592 10.5647 10.5647 10.7277 10.7277 10.7330 10.7330 10.7375 10.7375 11.1586 11.1586 11.1707 11.1707 11.3401 11.3401 11.4949 11.4949 11.5438 11.5438 11.8172 11.8172 12.1354 12.1354 12.1366 12.1366 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.4429 ( 13017 PWs) bands (ev): -32.3560 -32.3560 -32.3444 -32.3444 -32.3335 -32.3335 -32.3335 -32.3335 -32.3268 -32.3268 -32.3268 -32.3268 -32.2369 -32.2369 -32.2369 -32.2369 -32.1923 -32.1923 -32.1923 -32.1923 -13.3937 -13.3937 -13.3905 -13.3905 -13.3754 -13.3754 -13.3742 -13.3742 -13.3375 -13.3375 -13.3244 -13.3244 -13.3233 -13.3233 -13.2869 -13.2869 -13.2129 -13.2129 -13.2128 -13.2128 -12.0693 -12.0693 -12.0470 -12.0470 -12.0195 -12.0195 -11.9986 -11.9986 -11.9802 -11.9802 -11.9605 -11.9605 -11.9467 -11.9467 -11.9346 -11.9346 -11.9191 -11.9191 -11.9122 -11.9122 -11.8882 -11.8882 -11.8521 -11.8521 -11.8408 -11.8408 -11.7842 -11.7842 -11.7839 -11.7839 -11.7538 -11.7538 -11.7505 -11.7505 -11.7356 -11.7356 -11.6875 -11.6875 -11.6781 -11.6781 2.6637 2.6637 2.6669 2.6669 2.8733 2.8733 3.1088 3.1088 3.3277 3.3277 3.3290 3.3290 6.6133 6.6133 6.9527 6.9527 6.9677 6.9677 7.1953 7.1953 7.2105 7.2105 7.2302 7.2302 8.3381 8.3381 8.4051 8.4051 8.4256 8.4256 8.5470 8.5470 8.5755 8.5755 8.7281 8.7281 8.7375 8.7375 8.8412 8.8412 8.9140 8.9140 9.1234 9.1234 9.1528 9.1528 9.3149 9.3149 9.7113 9.7113 9.9709 9.9709 10.1307 10.1307 10.1406 10.1406 10.7614 10.7614 10.7638 10.7638 10.7807 10.7807 10.9461 10.9461 11.0960 11.0960 11.1150 11.1150 11.2607 11.2607 11.2755 11.2755 11.3101 11.3101 11.6209 11.6209 12.1558 12.1559 12.1952 12.1959 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1625 0.1625 0.0856 0.0856 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.1084 ev ! total energy = -904.43955544 Ry Harris-Foulkes estimate = -904.43955544 Ry estimated scf accuracy < 3.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -177.33399337 Ry hartree contribution = 132.84442919 Ry xc contribution = -216.05562907 Ry ewald contribution = -643.89364394 Ry smearing contrib. (-TS) = -0.00071825 Ry convergence has been achieved in 10 iterations Writing output data file Y5Si3.save init_run : 4.05s CPU 4.21s WALL ( 1 calls) electrons : 80.03s CPU 80.61s WALL ( 1 calls) Called by init_run: wfcinit : 3.58s CPU 3.65s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 68.26s CPU 68.73s WALL ( 11 calls) sum_band : 9.59s CPU 9.64s WALL ( 11 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 11 calls) v_h : 0.00s CPU 0.01s WALL ( 11 calls) v_xc : 0.08s CPU 0.07s WALL ( 11 calls) newd : 2.18s CPU 2.21s WALL ( 11 calls) mix_rho : 0.05s CPU 0.06s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.11s CPU 0.10s WALL ( 138 calls) cegterg : 66.21s CPU 66.64s WALL ( 66 calls) Called by sum_band: sum_band:bec : 1.33s CPU 1.33s WALL ( 66 calls) addusdens : 0.82s CPU 0.82s WALL ( 11 calls) Called by *egterg: h_psi : 39.12s CPU 39.59s WALL ( 325 calls) s_psi : 5.99s CPU 5.94s WALL ( 325 calls) g_psi : 0.04s CPU 0.04s WALL ( 253 calls) cdiaghg : 17.87s CPU 17.97s WALL ( 313 calls) cegterg:over : 2.52s CPU 2.56s WALL ( 253 calls) cegterg:upda : 1.71s CPU 1.63s WALL ( 253 calls) cegterg:last : 0.65s CPU 0.65s WALL ( 66 calls) cdiaghg:chol : 0.71s CPU 0.77s WALL ( 313 calls) cdiaghg:inve : 0.62s CPU 0.60s WALL ( 313 calls) cdiaghg:para : 1.32s CPU 1.34s WALL ( 626 calls) Called by h_psi: h_psi:vloc : 30.53s CPU 30.92s WALL ( 325 calls) h_psi:vnl : 8.55s CPU 8.61s WALL ( 325 calls) add_vuspsi : 4.42s CPU 4.47s WALL ( 325 calls) General routines calbec : 5.63s CPU 5.66s WALL ( 391 calls) fft : 0.27s CPU 0.22s WALL ( 335 calls) ffts : 0.02s CPU 0.04s WALL ( 88 calls) fftw : 34.98s CPU 35.44s WALL ( 139384 calls) interpolate : 0.10s CPU 0.11s WALL ( 88 calls) Parallel routines fft_scatter : 24.03s CPU 24.31s WALL ( 139807 calls) PWSCF : 1m28.93s CPU 1m31.41s WALL This run was terminated on: 9:48:54 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=