Program PWSCF v.5.1.1 starts on 27Aug2015 at 13:10:55 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 28 21 6 695 445 71 Max 29 22 7 700 460 75 Sum 1369 1027 301 33487 21595 3479 bravais-lattice index = 14 lattice parameter (alat) = 9.0757 a.u. unit-cell volume = 528.6029 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 242.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.075729 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Tl read from file: /home/autes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 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: /home/autes/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 Tl 13.00 204.38330 Tl( 1.00) Sb 5.00 121.76000 Sb( 1.00) 6 Sym. Ops. (no inversion) found 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 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 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 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_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 2C3 2 3 3s_v 4 5 -6 3s_v 6 -4 -5 -E -1 -2C3 -2 -3 Cartesian axes number of k points= 32 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.2041241), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.4082483), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0046296 k( 5) = ( 0.0000000 0.1924501 -0.0680414), wk = 0.0277778 k( 6) = ( 0.0000000 0.1924501 0.1360828), wk = 0.0277778 k( 7) = ( 0.0000000 0.1924501 0.3402069), wk = 0.0277778 k( 8) = ( 0.0000000 0.1924501 -0.6804138), wk = 0.0277778 k( 9) = ( 0.0000000 0.1924501 -0.4762897), wk = 0.0277778 k( 10) = ( 0.0000000 0.1924501 -0.2721655), wk = 0.0277778 k( 11) = ( 0.0000000 0.3849002 -0.1360828), wk = 0.0277778 k( 12) = ( 0.0000000 0.3849002 0.0680414), wk = 0.0277778 k( 13) = ( 0.0000000 0.3849002 0.2721655), wk = 0.0277778 k( 14) = ( 0.0000000 0.3849002 -0.7484552), wk = 0.0277778 k( 15) = ( 0.0000000 0.3849002 -0.5443311), wk = 0.0277778 k( 16) = ( 0.0000000 0.3849002 -0.3402069), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5773503 0.4082483), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5773503 0.6123724), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0138889 k( 21) = ( 0.1666667 0.2886751 -0.2041241), wk = 0.0555556 k( 22) = ( 0.1666667 0.2886751 0.0000000), wk = 0.0277778 k( 23) = ( 0.1666667 0.2886751 -0.8164966), wk = 0.0555556 k( 24) = ( 0.1666667 0.2886751 -0.6123724), wk = 0.0277778 k( 25) = ( 0.1666667 -0.6735753 0.1360828), wk = 0.0555556 k( 26) = ( 0.1666667 -0.6735753 0.3402069), wk = 0.0555556 k( 27) = ( 0.1666667 -0.6735753 0.5443311), wk = 0.0555556 k( 28) = ( 0.1666667 -0.6735753 -0.4762897), wk = 0.0555556 k( 29) = ( 0.1666667 -0.6735753 -0.2721655), wk = 0.0555556 k( 30) = ( 0.1666667 -0.6735753 -0.0680414), wk = 0.0555556 k( 31) = ( 0.3333333 -0.5773503 -0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.5773503 0.2041241), wk = 0.0277778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0277778 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0277778 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0277778 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0277778 k( 9) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0277778 k( 10) = ( 0.0000000 0.1666667 -0.1666667), wk = 0.0277778 k( 11) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0277778 k( 12) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0277778 k( 13) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0277778 k( 14) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0277778 k( 15) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0277778 k( 16) = ( 0.0000000 0.3333333 -0.1666667), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 21) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0555556 k( 22) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0277778 k( 23) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0555556 k( 24) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0277778 k( 25) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0555556 k( 26) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0555556 k( 27) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0555556 k( 28) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0555556 k( 29) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0555556 k( 30) = ( 0.1666667 -0.5000000 -0.1666667), wk = 0.0555556 k( 31) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.3333333 0.1666667), wk = 0.0277778 Dense grid: 33487 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 21595 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 120, 26) NL pseudopotentials 0.06 Mb ( 60, 68) Each V/rho on FFT grid 0.03 Mb ( 2025) Each G-vector array 0.01 Mb ( 696) G-vector shells 0.00 Mb ( 254) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.19 Mb ( 120, 104) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 0.05 Mb ( 68, 2, 26) Arrays for rho mixing 0.25 Mb ( 2025, 8) Initial potential from superposition of free atoms starting charge 17.99743, renormalised to 18.00000 Starting wfc are 26 randomized atomic wfcs total cpu time spent up to now is 40.2 secs per-process dynamical memory: 30.1 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.10E-04, avg # of iterations = 4.0 total cpu time spent up to now is 48.0 secs total energy = -136.36953557 Ry Harris-Foulkes estimate = -136.37531484 Ry estimated scf accuracy < 0.02189850 Ry iteration # 2 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.22E-04, avg # of iterations = 1.0 total cpu time spent up to now is 50.3 secs total energy = -136.37063277 Ry Harris-Foulkes estimate = -136.37116525 Ry estimated scf accuracy < 0.00545533 Ry iteration # 3 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.03E-05, avg # of iterations = 2.1 total cpu time spent up to now is 52.5 secs total energy = -136.37060539 Ry Harris-Foulkes estimate = -136.37116111 Ry estimated scf accuracy < 0.01016655 Ry iteration # 4 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.03E-05, avg # of iterations = 2.0 total cpu time spent up to now is 54.6 secs total energy = -136.37086285 Ry Harris-Foulkes estimate = -136.37138790 Ry estimated scf accuracy < 0.02421375 Ry iteration # 5 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.03E-05, avg # of iterations = 2.0 total cpu time spent up to now is 56.7 secs total energy = -136.37117649 Ry Harris-Foulkes estimate = -136.37117023 Ry estimated scf accuracy < 0.00003522 Ry iteration # 6 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.96E-07, avg # of iterations = 3.7 total cpu time spent up to now is 59.4 secs total energy = -136.37118524 Ry Harris-Foulkes estimate = -136.37118435 Ry estimated scf accuracy < 0.00000457 Ry iteration # 7 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.54E-08, avg # of iterations = 2.0 total cpu time spent up to now is 61.5 secs total energy = -136.37118638 Ry Harris-Foulkes estimate = -136.37118561 Ry estimated scf accuracy < 0.00000294 Ry iteration # 8 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.63E-08, avg # of iterations = 2.0 total cpu time spent up to now is 63.6 secs total energy = -136.37118658 Ry Harris-Foulkes estimate = -136.37118656 Ry estimated scf accuracy < 0.00000010 Ry iteration # 9 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.77E-10, avg # of iterations = 2.6 total cpu time spent up to now is 66.0 secs total energy = -136.37118660 Ry Harris-Foulkes estimate = -136.37118660 Ry estimated scf accuracy < 0.00000027 Ry iteration # 10 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.77E-10, avg # of iterations = 2.0 total cpu time spent up to now is 68.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2733 PWs) bands (ev): -7.4113 -7.4113 -7.4113 -7.4113 -5.3347 -5.3347 -5.2822 -5.2822 -5.2314 -5.2314 -5.2314 -5.2314 2.9942 2.9942 4.6199 4.6199 5.5152 5.5152 5.5152 5.5152 7.3047 7.3047 8.5630 8.5630 8.5630 8.5630 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 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 0.2041 ( 2704 PWs) bands (ev): -7.4186 -7.4186 -7.4139 -7.4062 -5.4403 -5.4403 -5.2704 -5.2704 -5.2294 -5.2156 -4.9076 -4.9076 1.8574 1.8574 4.5369 4.5369 5.2117 5.2419 5.3542 5.3542 7.9639 7.9639 8.7892 8.7892 8.9478 8.9526 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 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 0.4082 ( 2695 PWs) bands (ev): -7.4322 -7.4322 -7.4114 -7.4038 -5.4832 -5.4832 -5.2766 -5.2766 -5.2114 -5.1975 -4.2563 -4.2563 0.1495 0.1495 4.1335 4.1335 4.7810 4.8066 5.0317 5.0317 8.6173 8.6173 9.3171 9.3257 10.3773 10.3773 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 0.6249 0.6249 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 2692 PWs) bands (ev): -7.4386 -7.4386 -7.4064 -7.4064 -5.4930 -5.4930 -5.2794 -5.2794 -5.1953 -5.1953 -3.7883 -3.7883 -0.7252 -0.7252 3.9560 3.9560 4.6178 4.6178 4.8816 4.8816 8.7462 8.7462 9.3339 9.3339 11.2946 11.2946 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0680 ( 2704 PWs) bands (ev): -7.4186 -7.4186 -7.4139 -7.4062 -5.4403 -5.4403 -5.2704 -5.2704 -5.2294 -5.2156 -4.9076 -4.9076 1.8574 1.8574 4.5369 4.5369 5.2117 5.2419 5.3542 5.3542 7.9639 7.9639 8.7892 8.7892 8.9478 8.9526 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1361 ( 2710 PWs) bands (ev): -7.4256 -7.4256 -7.4046 -7.4046 -5.4536 -5.4536 -5.2527 -5.2527 -5.2304 -5.2304 -4.8228 -4.8228 1.6788 1.6788 4.2506 4.2506 4.5953 4.5953 6.2277 6.2277 7.3822 7.3822 9.0519 9.0519 9.5481 9.5481 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.3402 ( 2701 PWs) bands (ev): -7.4498 -7.4280 -7.4036 -7.3955 -5.5355 -5.4303 -5.2639 -5.2511 -5.2164 -5.2117 -4.3256 -4.2708 0.3953 0.3974 3.5984 3.6994 4.0775 4.0981 6.2848 6.4473 7.6654 8.0209 9.6005 9.7569 10.0326 10.0957 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.6804 ( 2708 PWs) bands (ev): -7.4683 -7.4292 -7.4004 -7.3907 -5.5744 -5.4145 -5.2756 -5.2565 -5.1991 -5.1987 -3.7172 -3.6509 -0.7351 -0.7021 3.0488 3.1466 3.9587 3.9899 6.1828 6.2522 8.6026 8.6318 9.7562 9.7978 10.5994 10.7910 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.4763 ( 2690 PWs) bands (ev): -7.4651 -7.4292 -7.3987 -7.3926 -5.5748 -5.4071 -5.2812 -5.2559 -5.2038 -5.1978 -3.8979 -3.8213 -0.4444 -0.4138 2.9812 3.0705 4.2521 4.2978 6.1420 6.1991 8.8544 8.8607 9.4635 9.4833 10.3847 10.5706 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.2722 ( 2690 PWs) bands (ev): -7.4417 -7.4253 -7.4024 -7.4014 -5.5322 -5.4094 -5.2810 -5.2548 -5.2201 -5.2100 -4.5494 -4.4779 0.8405 0.8428 3.5812 3.6767 4.7517 4.8057 5.9949 6.0604 8.1799 8.5867 8.8656 8.9921 9.5695 9.7351 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1361 ( 2695 PWs) bands (ev): -7.4322 -7.4322 -7.4114 -7.4038 -5.4832 -5.4832 -5.2766 -5.2766 -5.2114 -5.1975 -4.2563 -4.2563 0.1495 0.1495 4.1335 4.1335 4.7810 4.8066 5.0317 5.0317 8.6173 8.6173 9.3171 9.3257 10.3773 10.3773 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 0.6250 0.6250 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.0680 ( 2701 PWs) bands (ev): -7.4498 -7.4280 -7.4036 -7.3955 -5.5355 -5.4303 -5.2639 -5.2511 -5.2164 -5.2117 -4.3256 -4.2708 0.3953 0.3974 3.5984 3.6994 4.0775 4.0981 6.2848 6.4473 7.6654 8.0209 9.6005 9.7569 10.0326 10.0957 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2722 ( 2690 PWs) bands (ev): -7.4494 -7.4494 -7.3927 -7.3927 -5.4967 -5.4967 -5.2295 -5.2295 -5.2195 -5.2195 -3.9424 -3.9424 -0.1853 -0.1853 3.4474 3.4474 3.5839 3.5839 6.2579 6.2579 7.2030 7.2030 10.8399 10.8399 11.3729 11.3729 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.7485 ( 2690 PWs) bands (ev): -7.4767 -7.4389 -7.3923 -7.3826 -5.5741 -5.4322 -5.2377 -5.2334 -5.2138 -5.1973 -3.4099 -3.3587 -1.0255 -0.9869 2.7764 2.8752 3.4039 3.4358 6.3965 6.5555 7.5902 7.7783 10.6205 10.8693 11.4121 11.5541 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.5443 ( 2672 PWs) bands (ev): -7.4849 -7.4328 -7.3935 -7.3781 -5.6069 -5.3949 -5.2595 -5.2431 -5.2026 -5.1948 -3.3746 -3.3009 -1.0860 -1.0177 2.3652 2.4569 3.7048 3.7408 6.5171 6.6361 8.9938 9.1539 10.1042 10.5565 10.8916 11.1380 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.3402 ( 2690 PWs) bands (ev): -7.4651 -7.4292 -7.3987 -7.3926 -5.5748 -5.4071 -5.2812 -5.2559 -5.2038 -5.1978 -3.8979 -3.8213 -0.4444 -0.4138 2.9812 3.0705 4.2521 4.2978 6.1420 6.1991 8.8544 8.8607 9.4635 9.4833 10.3847 10.5706 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 2692 PWs) bands (ev): -7.4386 -7.4386 -7.4064 -7.4064 -5.4930 -5.4930 -5.2794 -5.2794 -5.1953 -5.1953 -3.7883 -3.7883 -0.7252 -0.7252 3.9560 3.9560 4.6178 4.6178 4.8816 4.8816 8.7462 8.7462 9.3339 9.3339 11.2946 11.2946 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.4082 ( 2708 PWs) bands (ev): -7.4683 -7.4292 -7.4004 -7.3907 -5.5744 -5.4145 -5.2756 -5.2565 -5.1991 -5.1987 -3.7172 -3.6509 -0.7351 -0.7021 3.0488 3.1466 3.9587 3.9899 6.1828 6.2522 8.6026 8.6318 9.7562 9.7978 10.5994 10.7910 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.6124 ( 2690 PWs) bands (ev): -7.4767 -7.4389 -7.3923 -7.3826 -5.5741 -5.4322 -5.2377 -5.2334 -5.2138 -5.1973 -3.4099 -3.3587 -1.0255 -0.9869 2.7764 2.8752 3.4039 3.4358 6.3965 6.5555 7.5902 7.7783 10.6205 10.8693 11.4121 11.5541 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 2698 PWs) bands (ev): -7.4601 -7.4601 -7.3869 -7.3869 -5.5066 -5.5066 -5.2277 -5.2277 -5.2026 -5.2026 -3.1484 -3.1484 -1.3364 -1.3364 3.1312 3.1312 3.2031 3.2031 6.1809 6.1809 6.8319 6.8319 12.1362 12.1362 12.5506 12.5506 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.2041 ( 2701 PWs) bands (ev): -7.4498 -7.4280 -7.4036 -7.3955 -5.5355 -5.4303 -5.2639 -5.2511 -5.2164 -5.2117 -4.3256 -4.2708 0.3953 0.3974 3.5984 3.6994 4.0775 4.0981 6.2848 6.4473 7.6654 8.0209 9.6005 9.7569 10.0326 10.0957 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.0000 ( 2690 PWs) bands (ev): -7.4417 -7.4253 -7.4024 -7.4014 -5.5322 -5.4094 -5.2810 -5.2548 -5.2201 -5.2100 -4.5494 -4.4779 0.8405 0.8428 3.5812 3.6767 4.7517 4.8057 5.9949 6.0604 8.1799 8.5867 8.8656 8.9921 9.5695 9.7351 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.8165 ( 2692 PWs) bands (ev): -7.4733 -7.4316 -7.3951 -7.3860 -5.5852 -5.4051 -5.2602 -5.2434 -5.2084 -5.2024 -3.7860 -3.7089 -0.5124 -0.4789 2.8173 2.9114 3.6539 3.7590 6.7779 7.0420 7.8791 8.3937 9.3627 9.6371 10.7244 11.2853 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.6124 ( 2696 PWs) bands (ev): -7.4857 -7.4316 -7.3921 -7.3801 -5.6090 -5.3891 -5.2624 -5.2430 -5.2026 -5.1961 -3.3739 -3.2998 -1.0899 -1.0268 2.5139 2.6105 3.3887 3.4969 6.9758 7.1652 8.5669 8.9852 9.5685 9.8405 10.6367 11.2162 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.1361 ( 2708 PWs) bands (ev): -7.4683 -7.4292 -7.4004 -7.3907 -5.5744 -5.4145 -5.2756 -5.2565 -5.1991 -5.1987 -3.7172 -3.6509 -0.7351 -0.7021 3.0488 3.1466 3.9587 3.9899 6.1828 6.2522 8.6026 8.6318 9.7562 9.7978 10.5994 10.7910 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.3402 ( 2690 PWs) bands (ev): -7.4651 -7.4292 -7.3987 -7.3926 -5.5748 -5.4071 -5.2812 -5.2559 -5.2038 -5.1978 -3.8979 -3.8213 -0.4444 -0.4138 2.9812 3.0705 4.2521 4.2978 6.1420 6.1991 8.8544 8.8607 9.4635 9.4833 10.3847 10.5706 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.5443 ( 2692 PWs) bands (ev): -7.4733 -7.4316 -7.3951 -7.3860 -5.5852 -5.4051 -5.2602 -5.2434 -5.2084 -5.2024 -3.7860 -3.7090 -0.5124 -0.4789 2.8173 2.9114 3.6539 3.7589 6.7779 7.0420 7.8791 8.3937 9.3627 9.6371 10.7244 11.2853 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.4763 ( 2690 PWs) bands (ev): -7.4767 -7.4389 -7.3923 -7.3826 -5.5741 -5.4322 -5.2377 -5.2334 -5.2138 -5.1973 -3.4099 -3.3587 -1.0255 -0.9869 2.7764 2.8752 3.4039 3.4358 6.3965 6.5555 7.5902 7.7783 10.6205 10.8693 11.4121 11.5541 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.2722 ( 2698 PWs) bands (ev): -7.4877 -7.4354 -7.3885 -7.3796 -5.6026 -5.4043 -5.2401 -5.2369 -5.2105 -5.1937 -3.1459 -3.0895 -1.3437 -1.2800 2.6756 2.7861 2.9446 3.0614 6.9814 7.2915 7.7909 8.1679 10.2614 10.6286 10.8428 10.9200 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.0680 ( 2696 PWs) bands (ev): -7.4857 -7.4316 -7.3921 -7.3801 -5.6090 -5.3891 -5.2624 -5.2430 -5.2026 -5.1961 -3.3739 -3.2998 -1.0899 -1.0268 2.5139 2.6105 3.3887 3.4969 6.9758 7.1652 8.5669 8.9852 9.5685 9.8405 10.6367 11.2162 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774-0.0000 ( 2672 PWs) bands (ev): -7.4849 -7.4328 -7.3935 -7.3781 -5.6069 -5.3949 -5.2595 -5.2431 -5.2026 -5.1948 -3.3746 -3.3009 -1.0860 -1.0177 2.3652 2.4569 3.7048 3.7408 6.5171 6.6361 8.9938 9.1539 10.1042 10.5565 10.8916 11.1380 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.2041 ( 2696 PWs) bands (ev): -7.4857 -7.4316 -7.3921 -7.3801 -5.6090 -5.3891 -5.2624 -5.2430 -5.2026 -5.1961 -3.3739 -3.2998 -1.0899 -1.0268 2.5139 2.6105 3.3887 3.4969 6.9758 7.1652 8.5669 8.9852 9.5685 9.8405 10.6368 11.2162 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.0387 ev ! total energy = -136.37118661 Ry Harris-Foulkes estimate = -136.37118661 Ry estimated scf accuracy < 1.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -49.79486069 Ry hartree contribution = 35.22203755 Ry xc contribution = -44.37615208 Ry ewald contribution = -77.42216238 Ry smearing contrib. (-TS) = -0.00004901 Ry convergence has been achieved in 10 iterations Writing output data file TlSb.save init_run : 3.56s CPU 14.70s WALL ( 1 calls) electrons : 26.23s CPU 28.05s WALL ( 1 calls) Called by init_run: wfcinit : 0.74s CPU 1.92s WALL ( 1 calls) potinit : 0.32s CPU 1.43s WALL ( 1 calls) Called by electrons: c_bands : 20.44s CPU 20.80s WALL ( 11 calls) sum_band : 3.89s CPU 4.24s WALL ( 11 calls) v_of_rho : 0.31s CPU 0.84s WALL ( 11 calls) v_h : 0.08s CPU 0.09s WALL ( 11 calls) v_xc : 0.22s CPU 0.56s WALL ( 11 calls) newd : 1.32s CPU 1.59s WALL ( 11 calls) mix_rho : 0.34s CPU 1.03s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.09s WALL ( 736 calls) cegterg : 19.13s CPU 19.20s WALL ( 352 calls) Called by sum_band: sum_band:bec : 0.27s CPU 0.36s WALL ( 352 calls) addusdens : 0.49s CPU 0.50s WALL ( 11 calls) Called by *egterg: h_psi : 12.57s CPU 13.72s WALL ( 1249 calls) s_psi : 0.98s CPU 1.03s WALL ( 1249 calls) g_psi : 0.01s CPU 0.03s WALL ( 865 calls) cdiaghg : 3.12s CPU 2.94s WALL ( 1185 calls) cegterg:over : 1.07s CPU 0.89s WALL ( 865 calls) cegterg:upda : 0.05s CPU 0.16s WALL ( 865 calls) cegterg:last : 0.02s CPU 0.08s WALL ( 352 calls) Called by h_psi: h_psi:vloc : 10.68s CPU 11.14s WALL ( 1249 calls) h_psi:vnl : 1.88s CPU 2.56s WALL ( 1249 calls) add_vuspsi : 0.45s CPU 0.80s WALL ( 1249 calls) General routines calbec : 1.93s CPU 2.13s WALL ( 1601 calls) fft : 0.52s CPU 1.57s WALL ( 335 calls) ffts : 0.03s CPU 0.10s WALL ( 88 calls) fftw : 12.51s CPU 12.75s WALL ( 105800 calls) interpolate : 0.08s CPU 0.15s WALL ( 88 calls) Parallel routines fft_scatter : 8.98s CPU 9.19s WALL ( 106223 calls) PWSCF : 0m37.03s CPU 1m11.51s WALL This run was terminated on: 13:12: 6 27Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=