Program PWSCF v.5.4.0 starts on 12Feb2017 at 4:38:58 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 band group 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 52 39 11 1706 1079 165 Max 53 40 12 1709 1103 169 Sum 1885 1405 401 61445 39223 6031 bravais-lattice index = 14 lattice parameter (alat) = 9.0234 a.u. unit-cell volume = 734.7112 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 76.00 number of Kohn-Sham states= 92 kinetic-energy cutoff = 54.0000 Ry charge density cutoff = 290.0000 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)= 9.023442 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 Re read from file: /users/gautes/Pseudo/Re.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 151eeb7d95de718c8ba0a4937714e2a1 Pseudo is Ultrasoft + core correction, Zval = 15.0 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: /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 Re 15.00 186.20700 Re( 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 and the name of the first element: E 1 identity -E -1 identity E 3C2 -3C2 2 -2 3 -3 4 -4 180 deg rotation - cart. axis [0,0,1] 4C3 9 12 10 11 120 deg rotation - cart. axis [1,1,1] -4C3 -9 -12 -10 -11 120 deg rotation - cart. axis [1,1,1] E 4C3' 5 7 8 6 120 deg rotation - cart. axis [-1,-1,-1] -4C3' -5 -7 -8 -6 120 deg rotation - cart. axis [-1,-1,-1] E 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: 61445 G-vectors FFT dimensions: ( 50, 50, 50) Smooth grid: 39223 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.39 Mb ( 280, 92) NL pseudopotentials 0.58 Mb ( 140, 272) Each V/rho on FFT grid 0.08 Mb ( 5000) Each G-vector array 0.01 Mb ( 1709) G-vector shells 0.00 Mb ( 379) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.57 Mb ( 280, 368) Each subspace H/S matrix 0.13 Mb ( 92, 92) Each matrix 0.76 Mb ( 272, 2, 92) Arrays for rho mixing 0.61 Mb ( 5000, 8) Initial potential from superposition of free atoms starting charge 75.99654, renormalised to 76.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 4.1 secs per-process dynamical memory: 6.1 Mb Self-consistent Calculation iteration # 1 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.56E-04, avg # of iterations = 4.0 total cpu time spent up to now is 11.8 secs total energy = -759.54033014 Ry Harris-Foulkes estimate = -759.65427013 Ry estimated scf accuracy < 0.20418754 Ry iteration # 2 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-04, avg # of iterations = 2.2 total cpu time spent up to now is 16.0 secs total energy = -759.55365617 Ry Harris-Foulkes estimate = -759.61432457 Ry estimated scf accuracy < 0.10142788 Ry iteration # 3 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-04, avg # of iterations = 2.5 total cpu time spent up to now is 19.9 secs total energy = -759.58313992 Ry Harris-Foulkes estimate = -759.59295630 Ry estimated scf accuracy < 0.02305521 Ry iteration # 4 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.03E-05, avg # of iterations = 2.0 total cpu time spent up to now is 23.8 secs total energy = -759.58729582 Ry Harris-Foulkes estimate = -759.58734793 Ry estimated scf accuracy < 0.00017648 Ry iteration # 5 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-07, avg # of iterations = 5.5 total cpu time spent up to now is 29.4 secs total energy = -759.58738807 Ry Harris-Foulkes estimate = -759.58739211 Ry estimated scf accuracy < 0.00001125 Ry iteration # 6 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-08, avg # of iterations = 2.0 total cpu time spent up to now is 33.3 secs total energy = -759.58738980 Ry Harris-Foulkes estimate = -759.58738983 Ry estimated scf accuracy < 0.00000014 Ry iteration # 7 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-10, avg # of iterations = 3.2 total cpu time spent up to now is 38.6 secs total energy = -759.58738986 Ry Harris-Foulkes estimate = -759.58738987 Ry estimated scf accuracy < 0.00000004 Ry iteration # 8 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.98E-11, avg # of iterations = 2.0 total cpu time spent up to now is 42.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4945 PWs) bands (ev): -60.7581 -60.7581 -60.7231 -60.7231 -60.7231 -60.7231 -60.7231 -60.7231 -30.7248 -30.7248 -30.7248 -30.7248 -30.7240 -30.7240 -30.6164 -30.6164 -19.9946 -19.9946 -19.9946 -19.9946 -19.9320 -19.9320 -19.8269 -19.8269 -19.8269 -19.8269 -19.7534 -19.7534 -19.6367 -19.6367 -19.6367 -19.6367 5.7807 5.7807 10.2200 10.2200 10.2200 10.2200 10.3410 10.3410 13.0993 13.0993 13.1677 13.1677 13.1677 13.1677 14.2957 14.2957 14.2957 14.2957 14.3842 14.3842 14.5901 14.5901 15.3223 15.3223 15.3223 15.3223 15.4689 15.4689 15.5263 15.5263 15.5263 15.5263 16.5802 16.5802 16.6490 16.6490 16.6490 16.6490 19.1346 19.1346 19.4624 19.4624 19.4624 19.4624 19.8993 19.8993 19.8993 19.8993 21.3346 21.3346 21.5997 21.5997 21.5997 21.5997 22.8458 22.8458 22.8458 22.8458 23.0826 23.0826 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 0.0016 0.0016 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 0.2000 ( 4921 PWs) bands (ev): -60.7555 -60.7555 -60.7301 -60.7301 -60.7222 -60.7222 -60.7194 -60.7194 -30.7360 -30.7353 -30.7271 -30.7267 -30.7033 -30.7029 -30.6244 -30.6243 -20.0358 -19.9978 -19.9851 -19.9744 -19.9473 -19.8809 -19.8588 -19.8451 -19.8175 -19.7726 -19.7476 -19.7439 -19.6683 -19.6477 -19.6431 -19.6392 6.0930 6.0932 9.4446 9.4615 10.3158 10.3490 10.6480 10.7487 12.4393 12.4684 13.2262 13.3138 13.6494 13.7059 13.7565 13.7767 13.8662 13.9249 14.7045 14.7300 15.1852 15.2621 15.2658 15.3130 15.3374 15.3436 15.4621 15.4787 15.5484 15.6473 15.7431 15.7564 16.3309 16.4145 16.5553 16.6862 17.1162 17.1242 18.5606 18.7344 19.0698 19.1342 19.5944 19.6662 19.7036 19.7711 19.9278 20.0084 20.8432 20.9993 21.2150 21.2289 21.5980 21.7323 22.5528 22.5659 22.7451 22.9019 23.3533 23.3667 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 0.1610 0.0017 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 0.4000 ( 4937 PWs) bands (ev): -60.7486 -60.7486 -60.7393 -60.7393 -60.7205 -60.7205 -60.7189 -60.7189 -30.7375 -30.7368 -30.7329 -30.7324 -30.6749 -30.6748 -30.6460 -30.6460 -20.0460 -20.0245 -19.9851 -19.9677 -19.9406 -19.8793 -19.8352 -19.8258 -19.7806 -19.7646 -19.7467 -19.7059 -19.6969 -19.6912 -19.6634 -19.6572 6.9734 6.9738 8.2264 8.2274 10.4800 10.5472 10.7058 10.7812 12.2993 12.3900 12.8669 12.8719 13.6058 13.7833 13.9951 14.0559 14.3275 14.3754 14.3825 14.4800 15.1257 15.1377 15.1759 15.1935 15.5064 15.5267 15.5656 15.6467 15.7914 15.8602 15.9153 15.9243 16.3331 16.4794 16.8871 16.9675 17.0579 17.1985 17.7943 18.0120 18.9968 19.0987 19.2043 19.3454 19.7315 19.7682 19.9393 20.0923 20.3912 20.5661 20.5913 20.6583 21.7799 21.8258 22.3210 22.3831 22.5066 22.5846 23.0558 23.2206 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 0.9761 0.0224 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 0.2000 0.2000 ( 4951 PWs) bands (ev): -60.7533 -60.7533 -60.7323 -60.7323 -60.7231 -60.7231 -60.7188 -60.7188 -30.7378 -30.7374 -30.7245 -30.7241 -30.6972 -30.6966 -30.6319 -30.6318 -20.0332 -20.0205 -19.9757 -19.9497 -19.9424 -19.8916 -19.8553 -19.8462 -19.8264 -19.7636 -19.7516 -19.7240 -19.6885 -19.6717 -19.6363 -19.6325 6.3961 6.3978 9.4074 9.4593 9.9022 9.9583 10.8376 10.8752 12.4047 12.4425 12.8572 12.9085 13.2392 13.3406 13.6289 13.6723 14.3050 14.3814 14.9094 15.0347 15.0559 15.1346 15.2966 15.3282 15.3629 15.3928 15.5006 15.5710 15.7029 15.7855 16.0285 16.1408 16.2965 16.3632 16.4981 16.7366 17.2881 17.4059 18.5032 18.6670 18.6966 18.8735 19.0781 19.1801 19.5731 19.7271 19.8639 20.0177 20.5679 20.6759 21.1473 21.2527 21.5165 21.7497 22.1729 22.3024 22.7908 22.9972 23.1527 23.3437 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 0.0945 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 k = 0.0000 0.2000 0.4000 ( 4916 PWs) bands (ev): -60.7469 -60.7469 -60.7389 -60.7389 -60.7218 -60.7218 -60.7196 -60.7196 -30.7352 -30.7348 -30.7285 -30.7282 -30.6765 -30.6761 -30.6514 -30.6511 -20.0329 -20.0216 -19.9720 -19.9494 -19.9375 -19.8946 -19.8501 -19.8290 -19.8078 -19.7838 -19.7541 -19.7315 -19.7033 -19.6596 -19.6516 -19.6330 7.2492 7.2545 8.4511 8.4649 10.1204 10.1387 10.6368 10.6560 12.3891 12.5025 12.5184 12.5994 13.4722 13.4857 13.9130 13.9641 14.0552 14.2735 14.5455 14.6858 15.0277 15.0791 15.1023 15.1525 15.4385 15.4794 15.6755 15.7461 15.9513 15.9959 16.2006 16.2771 16.5119 16.6538 17.0015 17.0653 17.3106 17.4807 17.8311 18.0227 18.5400 18.6661 18.7220 18.7798 19.4637 19.6031 19.7304 19.9542 20.4768 20.5427 20.8254 20.9089 21.7644 21.9698 22.1510 22.2355 22.6938 22.7930 22.8577 23.0249 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 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): -60.7429 -60.7429 -60.7394 -60.7394 -60.7231 -60.7231 -60.7216 -60.7216 -30.7284 -30.7282 -30.7240 -30.7238 -30.6752 -30.6749 -30.6642 -30.6640 -20.0063 -20.0012 -19.9499 -19.9456 -19.9274 -19.8958 -19.8866 -19.8497 -19.8154 -19.8027 -19.8004 -19.7763 -19.6610 -19.6383 -19.6315 -19.6273 8.0180 8.0314 8.9256 8.9409 9.3238 9.3391 10.0017 10.0409 12.5352 12.5914 12.8682 12.9215 12.9978 13.0434 13.6727 13.7046 14.0107 14.1133 14.4502 14.5224 14.6255 14.6606 14.8566 14.9032 15.7521 15.7880 16.1900 16.2101 16.2354 16.2680 16.5829 16.6664 16.8069 16.9704 17.0866 17.2091 17.5020 17.5532 17.6938 17.8728 18.0401 18.0858 18.1650 18.3329 19.1413 19.1643 19.3239 19.4206 20.8150 20.9264 20.9801 21.0264 21.4040 21.5784 21.6977 21.7680 22.7469 22.9769 23.0589 23.2040 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 0.0010 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 k = 0.2000 0.2000 0.2000 ( 4917 PWs) bands (ev): -60.7510 -60.7510 -60.7332 -60.7332 -60.7240 -60.7240 -60.7189 -60.7189 -30.7371 -30.7368 -30.7217 -30.7209 -30.6944 -30.6934 -30.6386 -30.6385 -20.0326 -20.0118 -19.9765 -19.9690 -19.9043 -19.8881 -19.8719 -19.8443 -19.8335 -19.7790 -19.7380 -19.7236 -19.7073 -19.6519 -19.6488 -19.6296 6.6925 6.6928 9.4210 9.5266 9.7829 9.9218 10.7315 10.7378 12.0382 12.0557 12.6592 12.7039 13.3794 13.3936 13.6122 13.7775 14.2798 14.2955 14.7780 14.9846 15.2034 15.2503 15.3568 15.3781 15.4240 15.4466 15.5336 15.6240 15.7604 15.8127 16.1256 16.1458 16.5311 16.5873 16.7114 16.7645 17.2639 17.3273 18.3935 18.5116 18.7051 18.9012 18.9113 18.9650 19.0316 19.1325 19.7227 19.9274 20.6300 20.7374 21.0045 21.1118 21.5162 21.8083 21.9752 22.0471 22.8805 22.9071 22.9646 23.0599 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 0.9976 0.7609 0.0019 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): -60.7453 -60.7453 -60.7382 -60.7382 -60.7231 -60.7231 -60.7205 -60.7205 -30.7321 -30.7318 -30.7245 -30.7239 -30.6789 -30.6783 -30.6567 -30.6564 -20.0247 -20.0109 -19.9703 -19.9655 -19.9053 -19.8898 -19.8630 -19.8522 -19.8270 -19.7924 -19.7549 -19.7278 -19.6949 -19.6653 -19.6400 -19.6305 7.5187 7.5238 8.6632 8.6775 10.0843 10.1160 10.5858 10.6250 11.8055 11.8294 12.3124 12.3497 13.5370 13.5890 13.8929 13.9804 14.1683 14.2376 14.4939 14.5744 15.0161 15.0604 15.1670 15.2097 15.5567 15.6130 15.7714 15.8580 15.9726 16.0332 16.1182 16.2383 16.5810 16.6513 16.9129 16.9812 17.4306 17.6626 17.8959 18.1020 18.4328 18.4896 18.5900 18.7435 19.1418 19.2530 19.4525 19.6638 20.5669 20.6373 20.7456 20.8026 21.6276 21.7734 22.0515 22.1387 22.5468 22.6388 22.7666 22.8949 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 0.0010 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 ( 4919 PWs) bands (ev): -60.7413 -60.7413 -60.7380 -60.7380 -60.7247 -60.7247 -60.7231 -60.7231 -30.7244 -30.7240 -30.7195 -30.7189 -30.6797 -30.6790 -30.6693 -30.6689 -20.0001 -19.9936 -19.9734 -19.9571 -19.9158 -19.9014 -19.8719 -19.8541 -19.8303 -19.8187 -19.7641 -19.7460 -19.6714 -19.6531 -19.6348 -19.6326 8.2623 8.2726 9.0790 9.1141 9.5299 9.5875 10.1330 10.1767 11.7926 11.8442 12.1870 12.2719 13.1473 13.2413 13.5801 13.6221 14.3084 14.3503 14.5356 14.5834 14.7805 14.8543 14.9428 15.0016 15.6569 15.6756 15.8060 15.8399 15.9742 16.0294 16.1512 16.2877 16.8174 16.9529 17.2273 17.3895 17.5851 17.7238 17.9022 18.0526 18.1694 18.1814 18.3081 18.5846 18.9621 19.0240 19.1781 19.2960 20.6631 20.7288 20.8364 20.9458 21.3798 21.5256 21.8361 21.9111 22.6228 22.7132 22.9301 23.0718 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 0.9981 0.8470 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 k = 0.4000 0.4000 0.4000 ( 4890 PWs) bands (ev): -60.7373 -60.7373 -60.7353 -60.7353 -60.7278 -60.7278 -60.7265 -60.7265 -30.7142 -30.7136 -30.7101 -30.7091 -30.6879 -30.6869 -30.6815 -30.6809 -19.9952 -19.9932 -19.9708 -19.9496 -19.9232 -19.9039 -19.9013 -19.8965 -19.7848 -19.7796 -19.7425 -19.7122 -19.7009 -19.6759 -19.6475 -19.6436 8.9080 8.9152 9.4109 9.5039 9.7218 9.8822 10.1043 10.1644 11.3553 11.4567 11.6390 11.7984 12.6413 12.7620 12.9522 12.9990 14.5520 14.5874 14.6938 14.7160 14.8530 14.8691 15.0566 15.0629 15.1875 15.2807 15.4881 15.5120 15.5476 15.5848 15.5861 15.6687 17.3380 17.4064 17.6422 17.8901 17.9492 18.1837 18.2663 18.3437 18.3868 18.5646 18.5950 18.7425 18.8096 18.8902 19.0525 19.0945 20.5263 20.5543 20.7077 20.7582 21.1992 21.2176 21.3816 21.4681 22.4513 22.6267 22.6325 22.8208 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 0.4061 0.0303 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): -60.7469 -60.7469 -60.7389 -60.7389 -60.7217 -60.7217 -60.7195 -60.7195 -30.7351 -30.7347 -30.7285 -30.7282 -30.6764 -30.6762 -30.6513 -30.6512 -20.0345 -20.0216 -19.9722 -19.9503 -19.9309 -19.8883 -19.8612 -19.8264 -19.8229 -19.7696 -19.7527 -19.7290 -19.7055 -19.6668 -19.6487 -19.6316 7.2478 7.2531 8.4471 8.4531 10.1529 10.1883 10.6347 10.6958 12.3400 12.3839 12.5116 12.5366 13.4817 13.5271 13.6705 13.8047 14.2597 14.3286 14.5476 14.5822 15.0801 15.1303 15.2180 15.2510 15.4623 15.4734 15.8562 15.9359 16.1027 16.1880 16.2267 16.2405 16.3295 16.4543 16.9758 17.0033 17.2013 17.3868 17.8051 18.0343 18.6177 18.6778 18.7713 18.8640 19.4372 19.5855 19.7220 19.8657 20.4685 20.5317 20.7160 20.7891 21.4868 21.5828 21.8411 21.8908 22.6463 22.7892 23.0550 23.1912 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 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 19.0473 ev ! total energy = -759.58738986 Ry Harris-Foulkes estimate = -759.58738986 Ry estimated scf accuracy < 4.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -149.59645653 Ry hartree contribution = 117.86315946 Ry xc contribution = -184.78103932 Ry ewald contribution = -543.07281440 Ry smearing contrib. (-TS) = -0.00023907 Ry convergence has been achieved in 8 iterations Writing output data file ReSi.save init_run : 3.79s CPU 2.02s WALL ( 1 calls) electrons : 70.01s CPU 38.16s WALL ( 1 calls) Called by init_run: wfcinit : 2.66s CPU 1.40s WALL ( 1 calls) potinit : 0.07s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 55.99s CPU 30.69s WALL ( 9 calls) sum_band : 10.00s CPU 5.36s WALL ( 9 calls) v_of_rho : 0.12s CPU 0.07s WALL ( 9 calls) v_h : 0.01s CPU 0.00s WALL ( 9 calls) v_xc : 0.12s CPU 0.06s WALL ( 9 calls) newd : 3.91s CPU 2.03s WALL ( 9 calls) mix_rho : 0.10s CPU 0.05s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.09s WALL ( 209 calls) cegterg : 53.68s CPU 29.50s WALL ( 99 calls) Called by sum_band: sum_band:bec : 3.02s CPU 1.52s WALL ( 99 calls) addusdens : 0.89s CPU 0.58s WALL ( 9 calls) Called by *egterg: h_psi : 33.61s CPU 18.02s WALL ( 392 calls) s_psi : 4.74s CPU 2.50s WALL ( 392 calls) g_psi : 0.04s CPU 0.03s WALL ( 282 calls) cdiaghg : 11.92s CPU 7.06s WALL ( 370 calls) cegterg:over : 2.29s CPU 1.25s WALL ( 282 calls) cegterg:upda : 1.44s CPU 0.79s WALL ( 282 calls) cegterg:last : 0.44s CPU 0.30s WALL ( 99 calls) cdiaghg:chol : 0.70s CPU 0.41s WALL ( 370 calls) cdiaghg:inve : 0.48s CPU 0.29s WALL ( 370 calls) cdiaghg:para : 0.84s CPU 0.50s WALL ( 740 calls) Called by h_psi: h_psi:vloc : 25.00s CPU 13.49s WALL ( 392 calls) h_psi:vnl : 8.49s CPU 4.47s WALL ( 392 calls) add_vuspsi : 5.28s CPU 2.74s WALL ( 392 calls) General routines calbec : 4.42s CPU 2.36s WALL ( 491 calls) fft : 0.53s CPU 0.25s WALL ( 273 calls) ffts : 0.05s CPU 0.03s WALL ( 72 calls) fftw : 27.73s CPU 14.94s WALL ( 118248 calls) interpolate : 0.12s CPU 0.06s WALL ( 72 calls) Parallel routines fft_scatter : 13.32s CPU 7.13s WALL ( 118593 calls) PWSCF : 1m16.80s CPU 0m43.87s WALL This run was terminated on: 4:39:42 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=