Program PWSCF v.5.4.0 starts on 12Feb2017 at 4: 0: 0 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 file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 65 47 13 2397 1463 225 Max 66 48 14 2402 1476 230 Sum 2361 1701 489 86407 52923 8217 bravais-lattice index = 14 lattice parameter (alat) = 10.5636 a.u. unit-cell volume = 1178.7778 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 68.00 number of Kohn-Sham states= 82 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 266.0000 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)= 10.563568 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 Hf read from file: /users/gautes/Pseudo/Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: fb4a78a955dff820df95c575f14a6778 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1271 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 Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 Hf 12.00 178.49000 Hf( 1.00) Sb 5.00 121.76000 Sb( 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 = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 Dense grid: 86407 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 52923 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.49 Mb ( 392, 82) NL pseudopotentials 0.81 Mb ( 196, 272) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2399) G-vector shells 0.00 Mb ( 496) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.96 Mb ( 392, 328) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 0.68 Mb ( 272, 2, 82) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 67.99041, renormalised to 68.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 4.1 secs per-process dynamical memory: 6.4 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.49E-04, avg # of iterations = 4.4 total cpu time spent up to now is 11.9 secs total energy = -580.60277719 Ry Harris-Foulkes estimate = -580.64954678 Ry estimated scf accuracy < 0.10958576 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-04, avg # of iterations = 2.0 total cpu time spent up to now is 15.5 secs total energy = -580.61462607 Ry Harris-Foulkes estimate = -580.61533775 Ry estimated scf accuracy < 0.00428206 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.30E-06, avg # of iterations = 8.4 total cpu time spent up to now is 21.5 secs total energy = -580.61551220 Ry Harris-Foulkes estimate = -580.61553437 Ry estimated scf accuracy < 0.00022225 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.27E-07, avg # of iterations = 2.7 total cpu time spent up to now is 25.5 secs total energy = -580.61554614 Ry Harris-Foulkes estimate = -580.61555093 Ry estimated scf accuracy < 0.00001407 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-08, avg # of iterations = 3.9 total cpu time spent up to now is 30.2 secs total energy = -580.61555062 Ry Harris-Foulkes estimate = -580.61555271 Ry estimated scf accuracy < 0.00000398 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.85E-09, avg # of iterations = 3.0 total cpu time spent up to now is 34.2 secs total energy = -580.61555175 Ry Harris-Foulkes estimate = -580.61555179 Ry estimated scf accuracy < 0.00000022 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-10, avg # of iterations = 3.1 total cpu time spent up to now is 38.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6619 PWs) bands (ev): -49.2230 -49.2230 -49.2087 -49.2087 -49.2087 -49.2087 -49.2087 -49.2087 -23.5663 -23.5663 -23.5663 -23.5663 -23.5638 -23.5638 -23.5052 -23.5052 -15.9562 -15.9562 -15.9397 -15.9397 -15.9397 -15.9397 -15.8502 -15.8502 -15.8403 -15.8403 -15.8403 -15.8403 -15.7200 -15.7200 -15.7200 -15.7200 0.4948 0.4948 3.5039 3.5039 3.5039 3.5039 3.5535 3.5535 8.0121 8.0121 8.0128 8.0128 8.0128 8.0128 8.9160 8.9160 9.0403 9.0403 9.0403 9.0403 10.1009 10.1009 10.3422 10.3422 10.3422 10.3422 10.8276 10.8276 11.2427 11.2427 11.2427 11.2427 11.9091 11.9091 12.0410 12.0410 12.0410 12.0410 14.4781 14.4781 14.5683 14.5683 14.5683 14.5683 15.1755 15.1755 15.7779 15.7780 15.7780 15.7780 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 0.0000 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 0.2500 ( 6655 PWs) bands (ev): -49.2214 -49.2214 -49.2125 -49.2125 -49.2082 -49.2082 -49.2070 -49.2070 -23.5736 -23.5713 -23.5686 -23.5667 -23.5506 -23.5497 -23.5122 -23.5122 -15.9799 -15.9536 -15.9497 -15.9442 -15.9160 -15.9112 -15.8901 -15.8810 -15.8421 -15.8199 -15.8145 -15.7857 -15.7511 -15.7314 -15.7264 -15.7230 0.8121 0.8122 2.7121 2.7223 3.6275 3.6486 3.8805 3.9280 7.4133 7.4287 8.0827 8.1100 8.1471 8.2495 8.4076 8.5190 8.8943 8.9097 9.6756 9.7654 10.0624 10.0919 10.3390 10.3430 10.7304 10.7949 10.8812 10.9032 11.1712 11.2871 11.3705 11.4503 11.9227 11.9730 12.0059 12.0322 12.1053 12.2232 14.0714 14.0932 14.2363 14.2394 14.5644 14.6189 15.3910 15.4236 15.5438 15.5864 15.5963 15.6135 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 0.0000 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 0.0000-0.5000 ( 6568 PWs) bands (ev): -49.2173 -49.2173 -49.2173 -49.2173 -49.2072 -49.2072 -49.2072 -49.2072 -23.5726 -23.5726 -23.5700 -23.5700 -23.5296 -23.5296 -23.5294 -23.5294 -15.9768 -15.9768 -15.9389 -15.9389 -15.9195 -15.9195 -15.8815 -15.8815 -15.8267 -15.8267 -15.7676 -15.7676 -15.7555 -15.7555 -15.7442 -15.7442 1.6617 1.6617 1.6633 1.6633 3.8538 3.8538 3.8952 3.8952 7.5459 7.5459 7.5900 7.5900 8.1902 8.1902 8.2710 8.2710 9.6301 9.6301 9.7156 9.7156 9.7835 9.7835 9.9051 9.9051 10.9537 10.9537 11.1676 11.1676 11.3735 11.3735 11.3870 11.3870 11.9501 11.9501 12.0192 12.0192 13.2872 13.2872 13.3353 13.3353 14.5296 14.5296 14.5831 14.5831 14.9016 14.9016 14.9109 14.9109 15.6192 15.6274 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 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 0.2500 0.2500 ( 6640 PWs) bands (ev): -49.2200 -49.2200 -49.2134 -49.2134 -49.2087 -49.2087 -49.2070 -49.2070 -23.5732 -23.5720 -23.5654 -23.5651 -23.5472 -23.5460 -23.5183 -23.5181 -15.9794 -15.9631 -15.9509 -15.9304 -15.9171 -15.9020 -15.8858 -15.8741 -15.8664 -15.8382 -15.7901 -15.7719 -15.7622 -15.7531 -15.7218 -15.7177 1.1123 1.1151 2.6639 2.6889 3.3144 3.3410 3.9065 3.9339 7.4159 7.4272 7.5275 7.6002 8.0974 8.1547 8.6424 8.7133 9.1298 9.1611 9.6719 9.6783 9.9521 9.9738 10.1891 10.2267 10.7922 10.8760 11.1368 11.1542 11.2322 11.4211 11.5961 11.6831 11.9124 11.9594 12.1770 12.2644 12.3988 12.4263 13.8501 13.8715 14.1231 14.1624 14.3087 14.4528 14.8830 14.9593 15.1229 15.1510 15.4066 15.4663 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 0.0000 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 0.2500-0.5000 ( 6610 PWs) bands (ev): -49.2167 -49.2167 -49.2167 -49.2167 -49.2079 -49.2079 -49.2079 -49.2079 -23.5695 -23.5695 -23.5675 -23.5675 -23.5330 -23.5330 -23.5325 -23.5325 -15.9728 -15.9728 -15.9358 -15.9358 -15.9171 -15.9171 -15.8761 -15.8761 -15.8427 -15.8427 -15.8017 -15.8017 -15.7409 -15.7409 -15.7270 -15.7270 1.8987 1.8987 1.9109 1.9109 3.5524 3.5524 3.6034 3.6034 7.6246 7.6246 7.6943 7.6943 8.0501 8.0501 8.0713 8.0713 9.4000 9.4000 9.4322 9.4322 9.8039 9.8039 9.8964 9.8964 11.1730 11.1730 11.3205 11.3205 11.5444 11.5444 11.6052 11.6052 12.2891 12.2891 12.3288 12.3288 13.3776 13.3776 13.4472 13.4472 14.0298 14.0298 14.0770 14.0770 14.8723 14.8723 15.0109 15.0109 15.1624 15.1624 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 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 = 0.0000-0.5000-0.5000 ( 6632 PWs) bands (ev): -49.2159 -49.2159 -49.2159 -49.2159 -49.2087 -49.2087 -49.2087 -49.2087 -23.5650 -23.5650 -23.5650 -23.5650 -23.5366 -23.5366 -23.5366 -23.5366 -15.9558 -15.9558 -15.9558 -15.9558 -15.8872 -15.8872 -15.8872 -15.8872 -15.8409 -15.8409 -15.8409 -15.8409 -15.7246 -15.7246 -15.7246 -15.7246 2.3068 2.3068 2.3068 2.3068 3.1078 3.1078 3.1078 3.1078 7.6584 7.6584 7.6584 7.6584 8.4643 8.4643 8.4643 8.4643 8.7003 8.7003 8.7003 8.7003 9.7748 9.7748 9.7748 9.7748 11.2698 11.2698 11.2698 11.2698 12.0778 12.0778 12.0778 12.0778 12.7252 12.7252 12.7252 12.7252 13.4298 13.4298 13.4298 13.4298 13.6364 13.6364 13.6364 13.6364 14.6229 14.6229 14.6229 14.6229 15.2950 15.2950 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 0.1017 0.1017 0.1017 0.1017 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 = 0.2500 0.2500 0.2500 ( 6595 PWs) bands (ev): -49.2188 -49.2188 -49.2136 -49.2136 -49.2093 -49.2093 -49.2074 -49.2074 -23.5711 -23.5703 -23.5626 -23.5621 -23.5465 -23.5450 -23.5236 -23.5234 -15.9827 -15.9693 -15.9535 -15.9136 -15.9045 -15.9038 -15.8918 -15.8726 -15.8571 -15.8532 -15.7975 -15.7816 -15.7567 -15.7481 -15.7324 -15.7086 1.3975 1.3991 2.6962 2.7447 3.1729 3.2359 3.7898 3.7988 6.7481 6.7864 7.4394 7.4700 8.4104 8.4695 8.5845 8.5968 9.3198 9.3639 9.6977 9.8119 9.8183 9.9370 10.3857 10.5310 10.5344 10.6161 11.0657 11.1012 11.1290 11.3738 11.7546 11.9041 12.2401 12.2470 12.3619 12.3962 12.7167 12.7359 13.8924 13.9377 14.0354 14.0562 14.0646 14.1143 14.6272 14.6588 14.8492 15.0304 15.0734 15.0889 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 0.1751 0.0492 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 = 0.2500 0.2500-0.5000 ( 6608 PWs) bands (ev): -49.2158 -49.2158 -49.2158 -49.2158 -49.2087 -49.2087 -49.2087 -49.2087 -23.5661 -23.5661 -23.5644 -23.5644 -23.5366 -23.5366 -23.5358 -23.5358 -15.9812 -15.9812 -15.9331 -15.9331 -15.8979 -15.8979 -15.8782 -15.8782 -15.8567 -15.8567 -15.7980 -15.7980 -15.7560 -15.7560 -15.7153 -15.7153 2.1189 2.1189 2.1336 2.1336 3.4277 3.4277 3.4737 3.4737 6.8747 6.8747 6.9226 6.9226 8.5631 8.5631 8.6121 8.6121 9.1728 9.1728 9.2176 9.2176 10.3350 10.3350 10.4338 10.4338 10.8325 10.8325 10.9984 10.9984 11.5213 11.5213 11.6127 11.6127 12.6007 12.6007 12.6528 12.6528 13.4348 13.4348 13.5149 13.5149 14.0140 14.0140 14.0858 14.0858 14.5352 14.5352 14.6357 14.6357 14.9946 14.9949 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 0.9991 0.9991 0.9587 0.9587 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 = 0.2500-0.5000-0.5000 ( 6632 PWs) bands (ev): -49.2148 -49.2148 -49.2148 -49.2148 -49.2097 -49.2097 -49.2097 -49.2097 -23.5612 -23.5612 -23.5607 -23.5607 -23.5412 -23.5412 -23.5405 -23.5405 -15.9870 -15.9870 -15.9242 -15.9242 -15.8974 -15.8974 -15.8818 -15.8818 -15.8458 -15.8458 -15.8155 -15.8155 -15.7565 -15.7565 -15.7109 -15.7109 2.4845 2.4845 2.5014 2.5014 3.1220 3.1220 3.1497 3.1497 6.8115 6.8115 6.8350 6.8350 7.9181 7.9181 7.9238 7.9238 9.7835 9.7835 9.8300 9.8300 10.1414 10.1414 10.2387 10.2387 11.0629 11.0629 11.1268 11.1268 11.6709 11.6709 11.7061 11.7061 13.0234 13.0234 13.0614 13.0614 13.4753 13.4753 13.5797 13.5797 13.7600 13.7600 13.8116 13.8116 14.2331 14.2331 14.3013 14.3013 15.1275 15.1275 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 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 =-0.5000-0.5000-0.5000 ( 6704 PWs) bands (ev): -49.2123 -49.2123 -49.2123 -49.2123 -49.2123 -49.2123 -49.2123 -49.2123 -23.5517 -23.5517 -23.5517 -23.5517 -23.5517 -23.5517 -23.5500 -23.5500 -15.9993 -15.9993 -15.9021 -15.9021 -15.9021 -15.9021 -15.9021 -15.9021 -15.8028 -15.8028 -15.8028 -15.8028 -15.8028 -15.8028 -15.7092 -15.7092 2.8981 2.8981 2.8981 2.8981 2.8981 2.8981 2.9637 2.9637 6.8515 6.8515 6.8976 6.8976 6.8976 6.8976 6.8976 6.8976 10.5273 10.5273 10.7302 10.7302 10.7302 10.7302 10.7302 10.7302 11.0675 11.0675 11.0675 11.0675 11.0675 11.0675 11.1231 11.1231 13.5755 13.5755 13.5755 13.5755 13.5755 13.5755 13.8388 13.8388 13.9306 13.9306 14.1131 14.1131 14.1131 14.1131 14.1131 14.1131 14.9069 14.9069 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 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 = 0.0000-0.5000 0.2500 ( 6610 PWs) bands (ev): -49.2167 -49.2167 -49.2167 -49.2167 -49.2079 -49.2079 -49.2079 -49.2079 -23.5695 -23.5695 -23.5675 -23.5675 -23.5331 -23.5331 -23.5325 -23.5325 -15.9733 -15.9733 -15.9360 -15.9360 -15.9141 -15.9141 -15.8792 -15.8792 -15.8423 -15.8423 -15.8008 -15.8008 -15.7419 -15.7419 -15.7264 -15.7264 1.8977 1.8977 1.9085 1.9085 3.5677 3.5677 3.6056 3.6056 7.3852 7.3852 7.4442 7.4442 8.3229 8.3229 8.4123 8.4123 9.3441 9.3441 9.4128 9.4128 9.9447 9.9447 10.1348 10.1348 10.8666 10.8666 11.0096 11.0096 11.4930 11.4930 11.5890 11.5890 12.3169 12.3169 12.3696 12.3696 13.3850 13.3850 13.4492 13.4492 14.0471 14.0471 14.2371 14.2371 14.8577 14.8577 14.9342 14.9342 15.2575 15.2575 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 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 12.6956 ev ! total energy = -580.61555182 Ry Harris-Foulkes estimate = -580.61555181 Ry estimated scf accuracy < 4.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -98.45686444 Ry hartree contribution = 76.69485980 Ry xc contribution = -215.95031959 Ry ewald contribution = -342.90301615 Ry smearing contrib. (-TS) = -0.00021144 Ry convergence has been achieved in 7 iterations Writing output data file HfSb.save init_run : 3.80s CPU 2.03s WALL ( 1 calls) electrons : 62.40s CPU 34.11s WALL ( 1 calls) Called by init_run: wfcinit : 2.78s CPU 1.45s WALL ( 1 calls) potinit : 0.10s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 50.09s CPU 27.60s WALL ( 8 calls) sum_band : 8.66s CPU 4.66s WALL ( 8 calls) v_of_rho : 0.12s CPU 0.06s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.12s CPU 0.06s WALL ( 8 calls) newd : 3.72s CPU 1.91s WALL ( 8 calls) mix_rho : 0.10s CPU 0.05s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.21s CPU 0.11s WALL ( 187 calls) cegterg : 47.42s CPU 26.21s WALL ( 88 calls) Called by sum_band: sum_band:bec : 2.64s CPU 1.34s WALL ( 88 calls) addusdens : 1.02s CPU 0.65s WALL ( 8 calls) Called by *egterg: h_psi : 27.52s CPU 14.77s WALL ( 434 calls) s_psi : 4.46s CPU 2.28s WALL ( 434 calls) g_psi : 0.05s CPU 0.03s WALL ( 335 calls) cdiaghg : 11.96s CPU 7.17s WALL ( 412 calls) cegterg:over : 2.28s CPU 1.20s WALL ( 335 calls) cegterg:upda : 1.72s CPU 0.95s WALL ( 335 calls) cegterg:last : 0.46s CPU 0.28s WALL ( 88 calls) cdiaghg:chol : 0.70s CPU 0.41s WALL ( 412 calls) cdiaghg:inve : 0.46s CPU 0.28s WALL ( 412 calls) cdiaghg:para : 0.81s CPU 0.51s WALL ( 824 calls) Called by h_psi: h_psi:vloc : 19.52s CPU 10.61s WALL ( 434 calls) h_psi:vnl : 7.89s CPU 4.11s WALL ( 434 calls) add_vuspsi : 4.84s CPU 2.50s WALL ( 434 calls) General routines calbec : 4.13s CPU 2.17s WALL ( 522 calls) fft : 0.24s CPU 0.14s WALL ( 242 calls) ffts : 0.08s CPU 0.03s WALL ( 64 calls) fftw : 21.20s CPU 11.52s WALL ( 96428 calls) interpolate : 0.11s CPU 0.06s WALL ( 64 calls) Parallel routines fft_scatter : 10.74s CPU 5.80s WALL ( 96734 calls) PWSCF : 1m 9.48s CPU 0m39.91s WALL This run was terminated on: 4: 0:40 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=