Program PWSCF v.5.4.0 starts on 21Mar2017 at 22:18:20 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 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 44 27 7 2304 1091 161 Max 45 28 8 2311 1116 168 Sum 3217 1945 547 166193 79585 11751 bravais-lattice index = 14 lattice parameter (alat) = 11.9278 a.u. unit-cell volume = 1664.9996 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 52.00 number of Kohn-Sham states= 62 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 327.0000 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)= 11.927761 celldm(2)= 1.000000 celldm(3)= 1.132939 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.132939 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.882660 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1213 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 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 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential H 1.00 1.00790 H( 1.00) Br 7.00 79.90400 Br( 1.00) C 4.00 12.01070 C( 1.00) 6 Sym. Ops. (no inversion) found ( 3 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 ) ( -0.5664697 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5664697 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5664697 ) isym = 5 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 6) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_6 (6) there are 12 classes and 6 irreducible representations the character table: E -E C6 -C6 C3 -C3 C2 -C2 C3^2 -C3^2 C6^5 -C6^5 G_7 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_8 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_9 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_10 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_11 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_12 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C6 -C6 C3 -C3 C2 -C2 C3^2 -C3^2 C6^5 -C6^5 G_7 0.00 0.00 0.50 -0.50 0.87 -0.87 1.00 -1.00 -0.87 0.87 -0.50 0.50 G_8 0.00 0.00 -0.50 0.50 -0.87 0.87 -1.00 1.00 0.87 -0.87 0.50 -0.50 G_9 0.00 0.00 -0.50 0.50 0.87 -0.87 -1.00 1.00 -0.87 0.87 0.50 -0.50 G_10 0.00 0.00 0.50 -0.50 -0.87 0.87 1.00 -1.00 0.87 -0.87 -0.50 0.50 G_11 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_12 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C6 3 60 deg rotation - cryst. axis [0,0,1] -C6 -3 60 deg rotation - cryst. axis [0,0,1] E C3 5 120 deg rotation - cryst. axis [0,0,1] -C3 -5 120 deg rotation - cryst. axis [0,0,1] E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E C3^2 6 120 deg rotation - cryst. axis [0,0,-1] -C3^2 -6 120 deg rotation - cryst. axis [0,0,-1] E C6^5 4 60 deg rotation - cryst. axis [0,0,-1] -C6^5 -4 60 deg rotation - cryst. axis [0,0,-1] E Cartesian axes number of k points= 15 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2206649), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.4413299), wk = 0.0100000 k( 4) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0600000 k( 5) = ( 0.0000000 0.2309401 0.2206649), wk = 0.1200000 k( 6) = ( 0.0000000 0.2309401 -0.4413299), wk = 0.0600000 k( 7) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0600000 k( 8) = ( 0.0000000 0.4618802 0.2206649), wk = 0.1200000 k( 9) = ( 0.0000000 0.4618802 -0.4413299), wk = 0.0600000 k( 10) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0600000 k( 11) = ( 0.2000000 0.3464102 0.2206649), wk = 0.1200000 k( 12) = ( 0.2000000 0.3464102 -0.4413299), wk = 0.0600000 k( 13) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0600000 k( 14) = ( 0.2000000 0.5773503 0.2206649), wk = 0.1200000 k( 15) = ( 0.2000000 0.5773503 -0.4413299), wk = 0.0600000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0100000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0600000 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.1200000 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0600000 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0600000 k( 8) = ( 0.0000000 0.4000000 0.2500000), wk = 0.1200000 k( 9) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0600000 k( 10) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0600000 k( 11) = ( 0.2000000 0.2000000 0.2500000), wk = 0.1200000 k( 12) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0600000 k( 13) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0600000 k( 14) = ( 0.2000000 0.4000000 0.2500000), wk = 0.1200000 k( 15) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0600000 Dense grid: 166193 G-vectors FFT dimensions: ( 72, 72, 80) Smooth grid: 79585 G-vectors FFT dimensions: ( 54, 54, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.26 Mb ( 280, 62) NL pseudopotentials 0.25 Mb ( 140, 116) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2311) G-vector shells 0.01 Mb ( 1124) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.06 Mb ( 280, 248) Each subspace H/S matrix 0.03 Mb ( 41, 41) Each matrix 0.22 Mb ( 116, 2, 62) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 51.99975, renormalised to 52.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 2.8 secs per-process dynamical memory: 8.8 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.03E-04, avg # of iterations = 1.0 total cpu time spent up to now is 9.6 secs total energy = -206.00252299 Ry Harris-Foulkes estimate = -206.19994295 Ry estimated scf accuracy < 0.36972195 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.11E-04, avg # of iterations = 3.0 total cpu time spent up to now is 13.9 secs total energy = -206.01470318 Ry Harris-Foulkes estimate = -206.16667854 Ry estimated scf accuracy < 0.28666454 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.51E-04, avg # of iterations = 2.3 total cpu time spent up to now is 18.0 secs total energy = -206.08853838 Ry Harris-Foulkes estimate = -206.10444610 Ry estimated scf accuracy < 0.03845858 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.40E-05, avg # of iterations = 2.5 total cpu time spent up to now is 21.9 secs total energy = -206.09575468 Ry Harris-Foulkes estimate = -206.09590067 Ry estimated scf accuracy < 0.00041310 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.94E-07, avg # of iterations = 6.3 total cpu time spent up to now is 27.6 secs total energy = -206.09588921 Ry Harris-Foulkes estimate = -206.09589310 Ry estimated scf accuracy < 0.00002691 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.17E-08, avg # of iterations = 2.0 total cpu time spent up to now is 31.4 secs total energy = -206.09589343 Ry Harris-Foulkes estimate = -206.09589328 Ry estimated scf accuracy < 0.00000029 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.51E-10, avg # of iterations = 2.9 total cpu time spent up to now is 35.8 secs total energy = -206.09589355 Ry Harris-Foulkes estimate = -206.09589355 Ry estimated scf accuracy < 0.00000003 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.43E-11, avg # of iterations = 2.0 total cpu time spent up to now is 39.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9961 PWs) bands (ev): -15.2002 -15.2002 -15.0466 -15.0466 -12.8484 -12.8484 -12.8471 -12.8471 -12.8334 -12.8334 -12.8323 -12.8323 -8.8882 -8.8882 -8.5986 -8.5986 -4.5956 -4.5956 -4.4725 -4.4725 -3.7755 -3.7755 -3.6977 -3.6977 -3.6285 -3.6285 -3.5438 -3.5438 -0.4754 -0.4754 -0.3574 -0.3574 -0.3058 -0.3058 -0.2608 -0.2608 -0.2555 -0.2555 -0.0488 -0.0488 0.2808 0.2808 0.4563 0.4563 0.6103 0.6103 0.7942 0.7942 0.8366 0.8366 0.9068 0.9068 4.8853 4.8853 5.3218 5.3218 6.1578 6.1578 6.1766 6.1766 6.2658 6.2658 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 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 0.2207 ( 9978 PWs) bands (ev): -15.1785 -15.1784 -15.0699 -15.0698 -12.8515 -12.8502 -12.8409 -12.8408 -12.8398 -12.8394 -12.8302 -12.8290 -8.8476 -8.8463 -8.6433 -8.6415 -4.5770 -4.5664 -4.4885 -4.4793 -3.8636 -3.8108 -3.7206 -3.6725 -3.6633 -3.6155 -3.5190 -3.4565 -0.5305 -0.5143 -0.4572 -0.4263 -0.3859 -0.2709 -0.1794 -0.1157 -0.1052 -0.0733 -0.0346 -0.0086 0.2352 0.2977 0.3457 0.4046 0.5866 0.6979 0.7006 0.7607 0.8227 0.8412 0.8900 0.9711 4.9309 4.9348 5.2458 5.2489 6.0885 6.1135 6.1493 6.1558 6.1984 6.2097 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.4413 ( 9978 PWs) bands (ev): -15.1249 -15.1249 -15.1248 -15.1248 -12.8483 -12.8483 -12.8471 -12.8471 -12.8331 -12.8331 -12.8319 -12.8319 -8.7470 -8.7470 -8.7448 -8.7448 -4.5286 -4.5286 -4.5146 -4.5146 -3.8806 -3.8806 -3.7374 -3.7374 -3.6086 -3.6086 -3.4498 -3.4498 -0.5757 -0.5757 -0.5002 -0.5002 -0.1814 -0.1814 -0.0497 -0.0497 -0.0376 -0.0376 -0.0123 -0.0123 0.1636 0.1636 0.3092 0.3092 0.6129 0.6129 0.7827 0.7827 0.7915 0.7915 0.9727 0.9727 5.0743 5.0743 5.0792 5.0792 6.0581 6.0581 6.0788 6.0788 6.2423 6.2424 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0000 ( 9971 PWs) bands (ev): -15.1688 -15.1686 -15.0389 -15.0388 -12.9080 -12.9078 -12.8772 -12.8771 -12.8618 -12.8617 -12.8266 -12.8265 -8.8100 -8.8094 -8.5623 -8.5602 -4.5795 -4.5634 -4.4586 -4.4467 -3.7740 -3.7724 -3.6879 -3.6825 -3.5754 -3.5625 -3.5077 -3.4923 -0.6155 -0.5571 -0.5022 -0.4961 -0.4794 -0.3427 -0.3256 -0.2946 -0.2676 -0.1074 0.0594 0.1705 0.2330 0.3317 0.3898 0.4324 0.5355 0.5918 0.6287 0.7246 0.7407 0.8128 0.8550 0.9193 4.9756 4.9845 5.2130 5.2256 6.0741 6.0850 6.2083 6.2287 6.2676 6.2953 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.2207 ( 9942 PWs) bands (ev): -15.1501 -15.1499 -15.0583 -15.0581 -12.9024 -12.9022 -12.8721 -12.8718 -12.8669 -12.8664 -12.8334 -12.8332 -8.7746 -8.7733 -8.5996 -8.5973 -4.5584 -4.5428 -4.4725 -4.4603 -3.8240 -3.7788 -3.7068 -3.6463 -3.6101 -3.5739 -3.4898 -3.4372 -0.6677 -0.6069 -0.5330 -0.4656 -0.4218 -0.3344 -0.3028 -0.2286 -0.1972 -0.0793 0.0669 0.1533 0.2395 0.3443 0.3950 0.4730 0.4867 0.5780 0.6594 0.7019 0.7247 0.7835 0.8446 0.8600 5.0104 5.0169 5.1805 5.1914 6.0605 6.0661 6.1832 6.2029 6.3019 6.3255 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.4413 ( 9938 PWs) bands (ev): -15.1045 -15.1045 -15.1043 -15.1043 -12.8874 -12.8874 -12.8869 -12.8869 -12.8506 -12.8506 -12.8501 -12.8501 -8.6880 -8.6880 -8.6859 -8.6859 -4.5121 -4.5121 -4.4980 -4.4980 -3.8239 -3.8239 -3.6994 -3.6994 -3.5765 -3.5765 -3.4397 -3.4397 -0.6510 -0.6510 -0.5584 -0.5584 -0.3244 -0.3244 -0.1799 -0.1799 -0.0605 -0.0605 0.0201 0.0201 0.2902 0.2902 0.4394 0.4394 0.5622 0.5622 0.6201 0.6201 0.7563 0.7563 0.8436 0.8436 5.0932 5.0932 5.1063 5.1063 6.0906 6.0908 6.1204 6.1206 6.3563 6.3564 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.0000 ( 9920 PWs) bands (ev): -15.1053 -15.1052 -15.0362 -15.0361 -12.9932 -12.9931 -12.9246 -12.9246 -12.9058 -12.9058 -12.8310 -12.8310 -8.6636 -8.6629 -8.5215 -8.5196 -4.5288 -4.5160 -4.4213 -4.4115 -3.8046 -3.8035 -3.6464 -3.6441 -3.4740 -3.4663 -3.4084 -3.3974 -0.7474 -0.6926 -0.6661 -0.6307 -0.5801 -0.5683 -0.4899 -0.4551 -0.3332 -0.3002 -0.0644 -0.0126 0.1745 0.2451 0.4639 0.5514 0.5847 0.6007 0.7088 0.7611 0.8928 0.9036 0.9403 0.9882 4.8912 4.8995 4.9575 4.9629 5.9316 5.9358 6.0965 6.1089 6.5867 6.6034 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.2207 ( 9930 PWs) bands (ev): -15.0948 -15.0947 -15.0460 -15.0458 -12.9842 -12.9841 -12.9349 -12.9347 -12.8963 -12.8961 -12.8425 -12.8424 -8.6424 -8.6417 -8.5419 -8.5403 -4.5129 -4.5032 -4.4365 -4.4291 -3.7857 -3.7700 -3.6760 -3.6420 -3.4819 -3.4627 -3.4119 -3.4009 -0.7647 -0.7221 -0.6778 -0.6469 -0.5706 -0.5319 -0.4702 -0.4168 -0.2776 -0.2222 -0.0473 -0.0121 0.2410 0.2883 0.4247 0.4784 0.5079 0.5368 0.6939 0.7308 0.8853 0.9076 0.9262 0.9574 4.9363 4.9443 4.9698 4.9755 5.9522 5.9578 6.0799 6.0942 6.6454 6.6598 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.4413 ( 9954 PWs) bands (ev): -15.0700 -15.0700 -15.0699 -15.0699 -12.9606 -12.9606 -12.9605 -12.9605 -12.8698 -12.8698 -12.8697 -12.8697 -8.5918 -8.5918 -8.5907 -8.5907 -4.4750 -4.4750 -4.4679 -4.4679 -3.7365 -3.7365 -3.6914 -3.6914 -3.4670 -3.4670 -3.4138 -3.4138 -0.7510 -0.7510 -0.6824 -0.6824 -0.5412 -0.5412 -0.4298 -0.4298 -0.1036 -0.1036 -0.0644 -0.0644 0.3037 0.3037 0.3722 0.3722 0.5598 0.5598 0.5974 0.5974 0.8970 0.8970 0.9235 0.9235 4.9759 4.9759 4.9903 4.9903 6.0208 6.0208 6.0339 6.0339 6.7432 6.7482 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 9955 PWs) bands (ev): -15.1200 -15.1199 -15.0345 -15.0343 -12.9733 -12.9731 -12.9266 -12.9265 -12.8647 -12.8646 -12.8560 -12.8559 -8.6938 -8.6929 -8.5261 -8.5236 -4.5361 -4.5129 -4.4350 -4.4162 -3.7977 -3.7932 -3.6520 -3.6433 -3.5206 -3.5032 -3.4371 -3.4147 -0.7508 -0.7141 -0.6529 -0.5734 -0.5415 -0.5045 -0.4796 -0.3641 -0.3124 -0.2000 -0.0379 0.0719 0.1429 0.2951 0.4570 0.4816 0.5805 0.6056 0.6668 0.8011 0.8232 0.8737 0.8841 0.9772 4.8582 4.8698 4.9386 4.9435 6.1145 6.1207 6.2795 6.2855 6.4581 6.4647 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.2207 ( 9951 PWs) bands (ev): -15.1073 -15.1071 -15.0468 -15.0466 -12.9622 -12.9621 -12.9273 -12.9272 -12.8704 -12.8700 -12.8635 -12.8631 -8.6690 -8.6680 -8.5505 -8.5483 -4.5191 -4.5009 -4.4469 -4.4325 -3.7928 -3.7730 -3.6758 -3.6405 -3.5223 -3.5095 -3.4327 -3.4074 -0.7616 -0.7104 -0.6320 -0.6089 -0.5608 -0.4908 -0.4166 -0.3922 -0.2342 -0.1428 -0.0107 0.0654 0.1972 0.3402 0.3802 0.4804 0.5201 0.5710 0.6565 0.7522 0.8294 0.8582 0.8752 0.9233 4.8878 4.8995 4.9606 4.9735 6.1159 6.1273 6.2722 6.2891 6.4770 6.4868 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.4413 ( 9962 PWs) bands (ev): -15.0768 -15.0768 -15.0767 -15.0767 -12.9394 -12.9394 -12.9387 -12.9387 -12.8741 -12.8741 -12.8733 -12.8733 -8.6096 -8.6096 -8.6080 -8.6080 -4.4802 -4.4802 -4.4693 -4.4693 -3.7650 -3.7650 -3.6801 -3.6801 -3.5091 -3.5091 -3.4188 -3.4188 -0.7318 -0.7318 -0.6406 -0.6406 -0.5238 -0.5238 -0.3787 -0.3787 -0.0860 -0.0860 -0.0103 -0.0103 0.2987 0.2987 0.4273 0.4273 0.5326 0.5326 0.6174 0.6174 0.8414 0.8414 0.8777 0.8777 4.9486 4.9486 4.9646 4.9646 6.1761 6.1761 6.2213 6.2214 6.5267 6.5292 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.0000 ( 9910 PWs) bands (ev): -15.0760 -15.0760 -15.0444 -15.0444 -13.0184 -13.0183 -12.9227 -12.9226 -12.9077 -12.9077 -12.8630 -12.8629 -8.5962 -8.5954 -8.5274 -8.5262 -4.4864 -4.4706 -4.4204 -4.4056 -3.8118 -3.8072 -3.6116 -3.6013 -3.5033 -3.4834 -3.4149 -3.3820 -0.8250 -0.8139 -0.7841 -0.6820 -0.6551 -0.5721 -0.5369 -0.4693 -0.2708 -0.1788 -0.0924 -0.0031 0.1000 0.1381 0.5098 0.5373 0.5608 0.6820 0.7372 0.7665 0.9607 0.9852 1.0093 1.0300 4.7106 4.7192 4.7729 4.7792 6.0598 6.0657 6.2933 6.2956 6.5405 6.5542 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.2207 ( 9929 PWs) bands (ev): -15.0708 -15.0708 -15.0485 -15.0484 -13.0037 -13.0037 -12.9354 -12.9353 -12.9040 -12.9039 -12.8725 -12.8723 -8.5852 -8.5847 -8.5363 -8.5354 -4.4768 -4.4658 -4.4281 -4.4185 -3.7861 -3.7813 -3.6288 -3.6167 -3.5027 -3.4857 -3.4106 -3.3861 -0.8206 -0.7916 -0.7371 -0.6931 -0.6676 -0.5918 -0.5482 -0.4757 -0.1985 -0.1250 -0.0488 0.0158 0.1470 0.2182 0.4365 0.4558 0.5183 0.5519 0.6895 0.7518 0.9631 0.9803 0.9974 1.0098 4.7488 4.7644 4.8166 4.8342 6.0949 6.1059 6.2727 6.2788 6.5770 6.5969 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.4413 ( 9934 PWs) bands (ev): -15.0591 -15.0591 -15.0590 -15.0590 -12.9691 -12.9691 -12.9683 -12.9683 -12.8914 -12.8914 -12.8903 -12.8903 -8.5599 -8.5599 -8.5592 -8.5592 -4.4503 -4.4503 -4.4476 -4.4476 -3.7469 -3.7469 -3.6524 -3.6524 -3.4927 -3.4927 -3.3981 -3.3981 -0.7773 -0.7773 -0.7279 -0.7279 -0.6268 -0.6268 -0.5269 -0.5269 -0.0480 -0.0480 -0.0157 -0.0157 0.2377 0.2377 0.3698 0.3698 0.5307 0.5307 0.5974 0.5974 0.9744 0.9744 0.9830 0.9830 4.8236 4.8236 4.8460 4.8460 6.1869 6.1869 6.2166 6.2166 6.6468 6.6483 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.0250 ev ! total energy = -206.09589356 Ry Harris-Foulkes estimate = -206.09589355 Ry estimated scf accuracy < 1.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -50.80394713 Ry hartree contribution = 43.87555509 Ry xc contribution = -62.54081268 Ry ewald contribution = -136.62668883 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file HCBr3.save init_run : 3.23s CPU 1.76s WALL ( 1 calls) electrons : 68.12s CPU 36.79s WALL ( 1 calls) Called by init_run: wfcinit : 2.48s CPU 1.30s WALL ( 1 calls) potinit : 0.24s CPU 0.13s WALL ( 1 calls) Called by electrons: c_bands : 58.91s CPU 31.81s WALL ( 9 calls) sum_band : 8.53s CPU 4.61s WALL ( 9 calls) v_of_rho : 0.18s CPU 0.09s WALL ( 9 calls) v_h : 0.01s CPU 0.01s WALL ( 9 calls) v_xc : 0.16s CPU 0.08s WALL ( 9 calls) newd : 0.27s CPU 0.14s WALL ( 9 calls) mix_rho : 0.10s CPU 0.05s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.11s CPU 0.05s WALL ( 285 calls) cegterg : 58.32s CPU 31.49s WALL ( 135 calls) Called by sum_band: sum_band:bec : 0.30s CPU 0.17s WALL ( 135 calls) addusdens : 0.20s CPU 0.10s WALL ( 9 calls) Called by *egterg: h_psi : 39.10s CPU 21.35s WALL ( 517 calls) s_psi : 0.99s CPU 0.49s WALL ( 517 calls) g_psi : 0.04s CPU 0.02s WALL ( 367 calls) cdiaghg : 14.92s CPU 7.94s WALL ( 487 calls) cegterg:over : 2.09s CPU 1.10s WALL ( 367 calls) cegterg:upda : 1.44s CPU 0.76s WALL ( 367 calls) cegterg:last : 0.51s CPU 0.27s WALL ( 135 calls) cdiaghg:chol : 0.66s CPU 0.34s WALL ( 487 calls) cdiaghg:inve : 0.21s CPU 0.16s WALL ( 487 calls) cdiaghg:para : 0.80s CPU 0.43s WALL ( 974 calls) Called by h_psi: h_psi:vloc : 36.32s CPU 19.87s WALL ( 517 calls) h_psi:vnl : 2.70s CPU 1.43s WALL ( 517 calls) add_vuspsi : 1.22s CPU 0.66s WALL ( 517 calls) General routines calbec : 1.96s CPU 1.03s WALL ( 652 calls) fft : 0.39s CPU 0.24s WALL ( 273 calls) ffts : 0.08s CPU 0.04s WALL ( 72 calls) fftw : 41.31s CPU 22.59s WALL ( 105824 calls) interpolate : 0.18s CPU 0.10s WALL ( 72 calls) Parallel routines fft_scatter : 27.32s CPU 14.88s WALL ( 106169 calls) PWSCF : 1m14.57s CPU 0m42.36s WALL This run was terminated on: 22:19: 3 21Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=