Program PWSCF v.5.4.0 starts on 29Mar2017 at 6:50:58 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 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 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 Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S renormalized 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 31 18 5 1121 523 79 Max 33 19 6 1126 535 82 Sum 2249 1361 385 80797 38089 5743 bravais-lattice index = 14 lattice parameter (alat) = 8.8371 a.u. unit-cell volume = 690.1220 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 84.00 number of Kohn-Sham states= 100 kinetic-energy cutoff = 55.0000 Ry charge density cutoff = 364.0000 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)= 8.837077 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 Rh read from file: /users/gautes/Pseudo/Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 05b2c48bcc7a2cf2a48258d60087199c Pseudo is Ultrasoft + core correction, Zval = 17.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1233 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 Rh 17.00 102.90550 Rh( 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: 80797 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 38089 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.22 Mb ( 142, 100) NL pseudopotentials 0.29 Mb ( 71, 272) Each V/rho on FFT grid 0.04 Mb ( 2916) Each G-vector array 0.01 Mb ( 1123) G-vector shells 0.00 Mb ( 347) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.87 Mb ( 142, 400) Each subspace H/S matrix 0.07 Mb ( 66, 66) Each matrix 0.83 Mb ( 272, 2, 100) Arrays for rho mixing 0.36 Mb ( 2916, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 83.99582, renormalised to 84.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 5.6 secs per-process dynamical memory: 10.9 Mb Self-consistent Calculation iteration # 1 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.91E-04, avg # of iterations = 1.2 total cpu time spent up to now is 15.5 secs total energy = -951.78711344 Ry Harris-Foulkes estimate = -952.16134234 Ry estimated scf accuracy < 0.49289257 Ry iteration # 2 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.87E-04, avg # of iterations = 3.4 total cpu time spent up to now is 22.0 secs total energy = -951.73028085 Ry Harris-Foulkes estimate = -952.37117251 Ry estimated scf accuracy < 1.67912793 Ry iteration # 3 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.87E-04, avg # of iterations = 2.1 total cpu time spent up to now is 27.6 secs total energy = -952.03320477 Ry Harris-Foulkes estimate = -952.03667779 Ry estimated scf accuracy < 0.00991109 Ry iteration # 4 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-05, avg # of iterations = 3.5 total cpu time spent up to now is 34.0 secs total energy = -952.03544083 Ry Harris-Foulkes estimate = -952.03548434 Ry estimated scf accuracy < 0.00013625 Ry iteration # 5 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-07, avg # of iterations = 3.5 total cpu time spent up to now is 40.7 secs total energy = -952.03548969 Ry Harris-Foulkes estimate = -952.03549746 Ry estimated scf accuracy < 0.00001400 Ry iteration # 6 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-08, avg # of iterations = 2.0 total cpu time spent up to now is 47.4 secs total energy = -952.03549136 Ry Harris-Foulkes estimate = -952.03549178 Ry estimated scf accuracy < 0.00000098 Ry iteration # 7 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-09, avg # of iterations = 2.1 total cpu time spent up to now is 52.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4729 PWs) bands (ev): -60.1039 -60.1039 -60.0712 -60.0712 -60.0712 -60.0712 -60.0712 -60.0712 -30.7385 -30.7385 -30.7385 -30.7385 -30.7351 -30.7351 -30.6465 -30.6465 -26.9099 -26.9099 -26.9013 -26.9013 -26.9013 -26.9013 -26.8233 -26.8233 -26.8192 -26.8192 -26.8192 -26.8192 -26.7163 -26.7163 -26.7163 -26.7163 5.6969 5.6969 9.8707 9.8707 9.8707 9.8707 9.9083 9.9083 12.7954 12.7954 12.8188 12.8188 12.8188 12.8188 13.4347 13.4347 13.4347 13.4347 13.4973 13.4973 13.9720 13.9720 14.4592 14.4592 14.4592 14.4592 14.6665 14.6665 14.6665 14.6665 14.7389 14.7389 15.7112 15.7112 15.7112 15.7112 15.7544 15.7544 17.2228 17.2228 17.2852 17.2852 17.2852 17.2852 17.3902 17.3902 17.3902 17.3902 18.6504 18.6504 18.7638 18.7638 18.7638 18.7638 20.9737 20.9737 20.9737 20.9737 21.0878 21.0878 22.2080 22.2080 22.2080 22.2080 23.0555 23.0577 23.0670 23.0671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9970 0.9970 0.0736 0.0736 0.0736 0.0736 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 ( 4749 PWs) bands (ev): -60.1015 -60.1015 -60.0778 -60.0778 -60.0706 -60.0706 -60.0678 -60.0678 -30.7481 -30.7453 -30.7404 -30.7385 -30.7203 -30.7187 -30.6533 -30.6533 -26.9266 -26.9121 -26.9068 -26.9035 -26.8862 -26.8824 -26.8515 -26.8425 -26.8168 -26.8113 -26.7981 -26.7823 -26.7355 -26.7228 -26.7188 -26.7174 5.9800 5.9800 9.0532 9.0620 9.9741 9.9845 10.4123 10.4466 12.1660 12.1883 12.8522 12.8668 13.0508 13.0836 13.1329 13.1660 13.1843 13.2095 14.1275 14.1413 14.2495 14.3259 14.3280 14.3751 14.4237 14.4445 14.5293 14.5655 14.7606 14.7978 14.8141 14.8670 15.5052 15.5665 15.6984 15.8015 16.0086 16.0090 16.7428 16.7878 16.9119 16.9432 17.1482 17.1961 17.3402 17.4193 17.6495 17.6904 18.3452 18.4384 18.4976 18.5454 19.5306 19.5927 20.4813 20.5254 20.7495 20.8445 21.2752 21.3411 21.4425 21.5946 22.3174 22.3274 22.9856 23.0426 23.0476 23.0858 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 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 ( 4765 PWs) bands (ev): -60.0951 -60.0951 -60.0865 -60.0865 -60.0688 -60.0688 -60.0674 -60.0674 -30.7496 -30.7465 -30.7456 -30.7428 -30.6963 -30.6955 -30.6717 -30.6716 -26.9301 -26.9203 -26.9122 -26.8965 -26.8933 -26.8691 -26.8591 -26.8461 -26.8125 -26.7855 -26.7772 -26.7551 -26.7518 -26.7402 -26.7377 -26.7289 6.7790 6.7792 7.9183 7.9199 10.2309 10.2499 10.5335 10.5582 11.9341 11.9739 12.3857 12.4131 13.1355 13.1626 13.3383 13.3604 13.6186 13.6269 13.8146 13.8552 14.2333 14.2418 14.2553 14.2668 14.5900 14.6622 14.7225 14.8066 15.0406 15.0765 15.1327 15.1910 15.5312 15.5359 15.6384 15.6924 15.9159 16.0557 16.0731 16.1091 16.7645 16.8229 16.9093 16.9790 17.5142 17.5419 17.5428 17.6672 17.9781 18.0482 18.0596 18.1917 19.9448 19.9835 20.3556 20.3730 20.4441 20.4660 20.6170 20.7797 22.4551 22.4657 22.5549 22.5706 23.0738 23.0892 23.1932 23.2698 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2000 0.2000 ( 4763 PWs) bands (ev): -60.0993 -60.0993 -60.0798 -60.0798 -60.0713 -60.0713 -60.0673 -60.0673 -30.7492 -30.7477 -30.7371 -30.7369 -30.7155 -30.7134 -30.6597 -30.6595 -26.9280 -26.9161 -26.9125 -26.8952 -26.8799 -26.8769 -26.8505 -26.8429 -26.8354 -26.8128 -26.7839 -26.7620 -26.7439 -26.7430 -26.7180 -26.7140 6.2561 6.2565 8.9803 8.9964 9.6461 9.6592 10.6167 10.6369 12.0585 12.0909 12.4961 12.5399 12.8487 12.8796 13.0623 13.0856 13.5455 13.5560 14.2307 14.2524 14.2690 14.3120 14.3952 14.4091 14.4308 14.4612 14.6358 14.6787 14.7980 14.8366 14.9608 14.9939 15.3374 15.3952 15.6502 15.7135 16.2219 16.2848 16.6164 16.6873 16.8641 16.8753 16.9397 16.9630 17.2099 17.2973 17.5907 17.6233 18.1468 18.2658 18.5305 18.5683 19.4915 19.6351 20.4429 20.5026 20.8088 20.9062 21.3097 21.3840 21.5048 21.5691 22.0224 22.0978 22.6477 22.6614 23.1852 23.2174 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 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 ( 4760 PWs) bands (ev): -60.0936 -60.0936 -60.0861 -60.0861 -60.0701 -60.0701 -60.0680 -60.0680 -30.7471 -30.7457 -30.7408 -30.7399 -30.6979 -30.6967 -30.6765 -30.6760 -26.9282 -26.9214 -26.9047 -26.8956 -26.8829 -26.8780 -26.8526 -26.8432 -26.8247 -26.8013 -26.7833 -26.7653 -26.7501 -26.7373 -26.7261 -26.7211 7.0326 7.0341 8.1191 8.1240 9.8593 9.8640 10.3989 10.4098 12.0345 12.0677 12.2486 12.2814 13.0719 13.0777 13.2668 13.2872 13.6020 13.6470 13.8904 13.9160 14.1759 14.2064 14.3110 14.3464 14.5478 14.5760 14.7254 14.7438 14.9516 14.9643 15.2035 15.2309 15.5329 15.5625 15.6213 15.6949 16.0481 16.1255 16.2320 16.2854 16.6200 16.6539 16.6839 16.6978 17.3304 17.4483 17.5950 17.6910 17.8288 17.8956 18.2356 18.3068 19.7262 19.8094 20.4064 20.4675 20.7563 20.7624 21.1237 21.1707 21.8198 21.8749 22.0991 22.1270 22.6013 22.6321 22.7013 22.7104 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 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 ( 4750 PWs) bands (ev): -60.0898 -60.0898 -60.0865 -60.0865 -60.0713 -60.0713 -60.0700 -60.0700 -30.7411 -30.7402 -30.7367 -30.7365 -30.6970 -30.6961 -30.6874 -30.6870 -26.9212 -26.9174 -26.9031 -26.8958 -26.8810 -26.8575 -26.8527 -26.8474 -26.8294 -26.8144 -26.8056 -26.7937 -26.7332 -26.7234 -26.7212 -26.7194 7.7281 7.7309 8.4394 8.4445 9.2235 9.2291 9.7612 9.7694 12.3763 12.4010 12.4938 12.5144 12.7388 12.7592 13.0922 13.1104 13.5719 13.5984 13.7987 13.8462 13.9104 13.9298 14.0452 14.0686 14.6846 14.7403 15.0032 15.0413 15.1144 15.1400 15.3787 15.4333 15.5192 15.5602 15.8170 15.8315 15.9802 16.0212 16.2002 16.2602 16.3682 16.3851 16.4951 16.5111 17.0018 17.0622 17.1131 17.2073 18.2288 18.2916 18.5524 18.5665 19.3783 19.4386 19.8280 19.8376 21.0072 21.0348 21.2432 21.2610 21.7158 21.7310 21.8578 21.8961 22.7265 22.7345 23.2981 23.3035 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.2000 ( 4776 PWs) bands (ev): -60.0974 -60.0974 -60.0808 -60.0808 -60.0722 -60.0722 -60.0674 -60.0674 -30.7485 -30.7474 -30.7352 -30.7338 -30.7135 -30.7107 -30.6656 -30.6653 -26.9285 -26.9177 -26.9159 -26.8897 -26.8734 -26.8731 -26.8532 -26.8401 -26.8373 -26.8213 -26.7764 -26.7634 -26.7488 -26.7344 -26.7329 -26.7093 6.5253 6.5255 8.9840 9.0109 9.5276 9.5585 10.5747 10.5901 11.7601 11.7683 12.4014 12.4388 12.8653 12.8837 13.0714 13.1319 13.5785 13.6049 14.0579 14.1495 14.2877 14.2887 14.4525 14.4658 14.5472 14.5946 14.6281 14.6594 14.9748 14.9847 15.0768 15.2125 15.2547 15.2649 15.7527 15.7690 16.0859 16.1276 16.6126 16.6386 16.6704 16.7171 16.8860 16.9119 17.0200 17.0328 17.6433 17.6449 17.9873 18.0900 18.5109 18.5587 19.4147 19.5606 20.2851 20.3876 20.6302 20.6924 21.6343 21.6824 21.7258 21.7271 22.0808 22.1049 22.3754 22.4767 22.8387 22.8588 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.4000 ( 4737 PWs) bands (ev): -60.0920 -60.0920 -60.0854 -60.0854 -60.0713 -60.0713 -60.0689 -60.0689 -30.7444 -30.7433 -30.7374 -30.7364 -30.7001 -30.6985 -30.6810 -30.6804 -26.9288 -26.9245 -26.9061 -26.8914 -26.8736 -26.8659 -26.8539 -26.8458 -26.8336 -26.8087 -26.7877 -26.7670 -26.7507 -26.7378 -26.7265 -26.7140 7.2776 7.2789 8.3043 8.3101 9.7718 9.7824 10.3243 10.3375 11.6622 11.6719 12.1028 12.1230 13.0467 13.0803 13.3105 13.3496 13.5491 13.5620 13.8457 13.8653 14.1759 14.1930 14.2727 14.2954 14.6433 14.6719 14.8657 14.8897 15.0385 15.0758 15.1895 15.2425 15.5018 15.5221 15.7349 15.7551 15.9625 16.0161 16.1954 16.2864 16.4876 16.5162 16.5667 16.6388 17.1764 17.2230 17.4280 17.5106 17.8011 17.8298 18.1779 18.2326 19.7065 19.7606 20.2431 20.2806 20.6051 20.6417 20.9662 21.0118 22.0077 22.0572 22.3052 22.3725 22.9541 22.9833 23.6634 23.7061 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.4000 ( 4738 PWs) bands (ev): -60.0883 -60.0883 -60.0852 -60.0852 -60.0728 -60.0728 -60.0713 -60.0713 -30.7377 -30.7368 -30.7333 -30.7322 -30.7009 -30.6992 -30.6919 -30.6909 -26.9298 -26.9276 -26.8993 -26.8861 -26.8704 -26.8587 -26.8488 -26.8420 -26.8362 -26.8223 -26.7996 -26.7821 -26.7448 -26.7387 -26.7173 -26.7129 7.9454 7.9482 8.6017 8.6125 9.3515 9.3688 9.8370 9.8485 11.7474 11.7611 12.0843 12.1137 12.8170 12.8523 13.1575 13.1708 13.6199 13.6457 13.8043 13.8240 13.9786 13.9948 14.1002 14.1228 14.7409 14.7800 14.8745 14.9101 14.9900 15.0356 15.1251 15.1601 15.5756 15.6120 15.8073 15.8935 16.0375 16.1031 16.2232 16.2464 16.2592 16.3462 16.4431 16.5579 16.9463 16.9688 17.0530 17.1121 18.0478 18.0909 18.2939 18.3145 19.2314 19.2659 19.5798 19.6099 20.9841 21.0099 21.2365 21.2719 22.5728 22.5895 22.9553 22.9657 23.2645 23.2752 23.5180 23.5432 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.4000 ( 4755 PWs) bands (ev): -60.0846 -60.0846 -60.0828 -60.0828 -60.0758 -60.0758 -60.0745 -60.0745 -30.7294 -30.7283 -30.7261 -30.7240 -30.7082 -30.7056 -30.7023 -30.7009 -26.9384 -26.9376 -26.8876 -26.8715 -26.8708 -26.8618 -26.8576 -26.8480 -26.8212 -26.8053 -26.7963 -26.7709 -26.7657 -26.7580 -26.7142 -26.7126 8.5156 8.5205 8.9385 8.9622 9.3913 9.4266 9.7145 9.7314 11.5030 11.5235 11.7303 11.7722 12.5745 12.6136 12.8040 12.8150 13.6817 13.6951 13.8627 13.8798 13.8917 13.9023 14.1758 14.2293 14.3007 14.3314 14.6161 14.6277 14.6434 14.6435 14.6698 14.6743 15.8903 15.9006 16.1109 16.2042 16.2649 16.3206 16.3663 16.4423 16.5429 16.5529 16.5989 16.6981 16.7080 16.7979 16.8516 16.9077 17.9874 18.0279 18.1074 18.1352 18.7536 18.7645 18.9479 18.9851 21.6323 21.6573 21.9981 22.0488 22.8044 22.8184 23.6903 23.6936 23.8170 23.8821 24.0220 24.0411 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 0.1440 0.0700 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.2000 ( 4760 PWs) bands (ev): -60.0936 -60.0936 -60.0861 -60.0861 -60.0701 -60.0701 -60.0680 -60.0680 -30.7472 -30.7455 -30.7409 -30.7398 -30.6978 -30.6968 -30.6763 -30.6761 -26.9277 -26.9238 -26.9021 -26.8976 -26.8816 -26.8730 -26.8566 -26.8453 -26.8249 -26.8011 -26.7808 -26.7665 -26.7504 -26.7354 -26.7293 -26.7196 7.0317 7.0325 8.1149 8.1163 9.8874 9.8955 10.4161 10.4318 12.0125 12.0503 12.2180 12.2531 12.9783 12.9991 13.1618 13.1951 13.7124 13.7295 13.8090 13.8196 14.2145 14.2349 14.2496 14.2569 14.5343 14.5790 14.7921 14.8435 15.2326 15.2921 15.4244 15.4296 15.4529 15.5222 15.6241 15.6776 15.9134 15.9873 16.2095 16.2697 16.6170 16.6597 16.7286 16.7815 17.2717 17.3590 17.5812 17.6331 17.7411 17.8275 18.0911 18.1486 19.8522 19.9353 20.2237 20.2479 20.7677 20.8174 21.3137 21.3308 21.7197 21.7682 22.0924 22.1283 22.6145 22.6460 22.9149 22.9335 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 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 18.7293 ev ! total energy = -952.03549154 Ry Harris-Foulkes estimate = -952.03549154 Ry estimated scf accuracy < 3.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -335.63048331 Ry hartree contribution = 221.64912752 Ry xc contribution = -144.43766249 Ry ewald contribution = -693.61642188 Ry smearing contrib. (-TS) = -0.00005137 Ry convergence has been achieved in 7 iterations Writing output data file SiRh.save init_run : 4.90s CPU 2.61s WALL ( 1 calls) electrons : 77.98s CPU 47.04s WALL ( 1 calls) Called by init_run: wfcinit : 3.50s CPU 1.84s WALL ( 1 calls) potinit : 0.10s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 60.48s CPU 37.64s WALL ( 8 calls) sum_band : 14.04s CPU 7.55s WALL ( 8 calls) v_of_rho : 0.12s CPU 0.07s WALL ( 8 calls) v_h : 0.01s CPU 0.00s WALL ( 8 calls) v_xc : 0.12s CPU 0.06s WALL ( 8 calls) newd : 3.42s CPU 1.78s WALL ( 8 calls) mix_rho : 0.12s CPU 0.07s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.05s WALL ( 187 calls) cegterg : 59.36s CPU 37.06s WALL ( 88 calls) Called by sum_band: sum_band:bec : 2.74s CPU 1.38s WALL ( 88 calls) addusdens : 0.57s CPU 0.37s WALL ( 8 calls) Called by *egterg: h_psi : 41.62s CPU 24.26s WALL ( 329 calls) s_psi : 3.37s CPU 1.90s WALL ( 329 calls) g_psi : 0.02s CPU 0.01s WALL ( 230 calls) cdiaghg : 13.17s CPU 9.77s WALL ( 307 calls) cegterg:over : 1.90s CPU 1.28s WALL ( 230 calls) cegterg:upda : 1.00s CPU 0.58s WALL ( 230 calls) cegterg:last : 0.20s CPU 0.21s WALL ( 88 calls) cdiaghg:chol : 0.50s CPU 0.38s WALL ( 307 calls) cdiaghg:inve : 0.39s CPU 0.28s WALL ( 307 calls) cdiaghg:para : 0.77s CPU 0.61s WALL ( 614 calls) Called by h_psi: h_psi:vloc : 35.25s CPU 20.65s WALL ( 329 calls) h_psi:vnl : 6.36s CPU 3.59s WALL ( 329 calls) add_vuspsi : 3.74s CPU 2.11s WALL ( 329 calls) General routines calbec : 3.79s CPU 2.09s WALL ( 417 calls) fft : 0.52s CPU 0.29s WALL ( 242 calls) ffts : 0.11s CPU 0.06s WALL ( 64 calls) fftw : 43.48s CPU 25.07s WALL ( 114000 calls) interpolate : 0.22s CPU 0.12s WALL ( 64 calls) Parallel routines fft_scatter : 32.97s CPU 19.02s WALL ( 114306 calls) PWSCF : 1m27.65s CPU 0m57.21s WALL This run was terminated on: 6:51:55 29Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=