Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:21:40 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 72 processors 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 file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) 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 54 39 11 2270 1381 199 Max 55 40 12 2276 1398 205 Sum 3943 2839 793 163641 99965 14553 bravais-lattice index = 14 lattice parameter (alat) = 14.3587 a.u. unit-cell volume = 2093.2858 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 66.00 number of Kohn-Sham states= 80 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 278.0000 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)= 14.358680 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 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. # 2 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 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. # 3 for Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1245 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 Br 7.00 79.90400 Br( 1.00) K 9.00 39.09830 K( 1.00) Te 6.00 127.60000 Te( 1.00) 12 Sym. Ops., with 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 = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 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 = 6 180 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 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 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 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 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -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 -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 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 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 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 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 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 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 0.00 0.00 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 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 13 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 0.3061862), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0937500 k( 6) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0937500 k( 7) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0468750 k( 11) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.1875000 k( 12) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0937500 k( 13) = ( 0.2500000 -0.7216878 -0.2041241), 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 = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 11) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.1875000 k( 12) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0937500 k( 13) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0937500 Dense grid: 163641 G-vectors FFT dimensions: ( 80, 80, 80) Smooth grid: 99965 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.43 Mb ( 354, 80) NL pseudopotentials 0.50 Mb ( 177, 186) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.02 Mb ( 2274) G-vector shells 0.01 Mb ( 774) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.73 Mb ( 354, 320) Each subspace H/S matrix 0.04 Mb ( 53, 53) Each matrix 0.45 Mb ( 186, 2, 80) Arrays for rho mixing 1.56 Mb ( 12800, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 65.96197, renormalised to 66.00000 Starting wfc are 88 randomized atomic wfcs total cpu time spent up to now is 5.1 secs per-process dynamical memory: 67.3 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.72E-04, avg # of iterations = 3.2 total cpu time spent up to now is 13.6 secs total energy = -325.51878345 Ry Harris-Foulkes estimate = -325.82191053 Ry estimated scf accuracy < 0.40862059 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.19E-04, avg # of iterations = 5.2 total cpu time spent up to now is 19.0 secs total energy = -325.54104085 Ry Harris-Foulkes estimate = -325.90704291 Ry estimated scf accuracy < 0.82709238 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.19E-04, avg # of iterations = 3.4 total cpu time spent up to now is 23.5 secs total energy = -325.71370757 Ry Harris-Foulkes estimate = -325.72034693 Ry estimated scf accuracy < 0.01627727 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-05, avg # of iterations = 7.8 total cpu time spent up to now is 29.5 secs total energy = -325.71703812 Ry Harris-Foulkes estimate = -325.71700642 Ry estimated scf accuracy < 0.00042678 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 6.47E-07, avg # of iterations = 11.2 total cpu time spent up to now is 36.8 secs total energy = -325.71712258 Ry Harris-Foulkes estimate = -325.71711705 Ry estimated scf accuracy < 0.00000570 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.63E-09, avg # of iterations = 2.7 total cpu time spent up to now is 41.5 secs total energy = -325.71712476 Ry Harris-Foulkes estimate = -325.71712425 Ry estimated scf accuracy < 0.00000023 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.47E-10, avg # of iterations = 2.8 total cpu time spent up to now is 46.2 secs total energy = -325.71712488 Ry Harris-Foulkes estimate = -325.71712485 Ry estimated scf accuracy < 0.00000002 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-11, avg # of iterations = 2.2 total cpu time spent up to now is 50.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12387 PWs) bands (ev): -26.7982 -26.7982 -26.7976 -26.7976 -12.5360 -12.5360 -11.3569 -11.3569 -11.3383 -11.3383 -11.3383 -11.3383 -11.0202 -11.0202 -11.0202 -11.0202 -10.4502 -10.4502 -10.4428 -10.4428 -10.1843 -10.1843 -10.1843 -10.1843 -10.1762 -10.1762 -10.1762 -10.1762 -8.1234 -8.1234 -2.3656 -2.3656 -2.1410 -2.1410 -2.1410 -2.1410 -0.2714 -0.2714 -0.2714 -0.2714 -0.0533 -0.0533 0.9992 0.9992 1.0329 1.0329 1.0329 1.0329 1.1402 1.1402 1.1402 1.1402 1.2548 1.2548 1.3897 1.3897 1.4994 1.4994 1.4994 1.4994 1.8803 1.8803 2.0953 2.0953 2.0953 2.0953 4.8141 4.8141 5.3462 5.3462 5.3462 5.3462 6.2997 6.2997 7.3932 7.3932 8.2348 8.2348 8.2349 8.2349 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 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 0.3062 ( 12497 PWs) bands (ev): -26.7981 -26.7981 -26.7977 -26.7977 -12.5040 -12.5040 -11.4237 -11.4237 -11.3267 -11.3267 -11.3146 -11.3146 -11.0552 -11.0552 -11.0542 -11.0542 -10.4426 -10.4426 -10.4383 -10.4383 -10.1797 -10.1797 -10.1751 -10.1751 -10.1731 -10.1731 -10.1719 -10.1719 -8.0486 -8.0486 -2.3895 -2.3895 -2.1101 -2.1101 -2.0032 -2.0032 -0.1995 -0.1995 -0.1676 -0.1676 0.0588 0.0588 0.6771 0.6771 0.7359 0.7359 0.7580 0.7580 0.9653 0.9653 1.0604 1.0604 1.2335 1.2335 1.4038 1.4038 1.5480 1.5480 1.5758 1.5758 1.9245 1.9245 1.9273 1.9273 2.0277 2.0277 4.8008 4.8008 5.4904 5.4904 5.7384 5.7384 6.8344 6.8344 7.7705 7.7705 8.5462 8.5463 8.5503 8.5504 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 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 0.0000-0.6124 ( 12476 PWs) bands (ev): -26.7979 -26.7979 -26.7979 -26.7979 -12.4682 -12.4682 -11.5028 -11.5028 -11.2964 -11.2964 -11.2831 -11.2831 -11.0972 -11.0972 -11.0957 -11.0957 -10.4368 -10.4368 -10.4329 -10.4329 -10.1729 -10.1729 -10.1726 -10.1726 -10.1708 -10.1708 -10.1637 -10.1637 -7.9740 -7.9740 -2.4774 -2.4774 -1.9877 -1.9877 -1.8373 -1.8373 -0.0838 -0.0838 -0.0620 -0.0620 0.2370 0.2370 0.3701 0.3701 0.5641 0.5641 0.5698 0.5698 0.6453 0.6453 0.6850 0.6850 1.3492 1.3492 1.4215 1.4215 1.5571 1.5571 1.6215 1.6215 1.7109 1.7109 1.7668 1.7668 2.3413 2.3413 4.5505 4.5505 5.7954 5.7954 6.1083 6.1083 7.7475 7.7475 7.9206 7.9206 8.9987 8.9987 9.0030 9.0031 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 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 0.2887-0.1021 ( 12497 PWs) bands (ev): -26.7981 -26.7981 -26.7977 -26.7977 -12.5040 -12.5040 -11.4237 -11.4237 -11.3267 -11.3267 -11.3146 -11.3146 -11.0552 -11.0552 -11.0542 -11.0542 -10.4426 -10.4426 -10.4383 -10.4383 -10.1797 -10.1797 -10.1751 -10.1751 -10.1731 -10.1731 -10.1719 -10.1719 -8.0486 -8.0486 -2.3895 -2.3895 -2.1101 -2.1101 -2.0032 -2.0032 -0.1995 -0.1995 -0.1676 -0.1676 0.0588 0.0588 0.6771 0.6771 0.7359 0.7359 0.7580 0.7580 0.9653 0.9653 1.0604 1.0604 1.2335 1.2335 1.4038 1.4038 1.5480 1.5480 1.5758 1.5758 1.9245 1.9245 1.9273 1.9273 2.0277 2.0277 4.8008 4.8008 5.4904 5.4904 5.7384 5.7384 6.8344 6.8344 7.7705 7.7705 8.5462 8.5463 8.5503 8.5504 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 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 0.2887 0.2041 ( 12455 PWs) bands (ev): -26.7981 -26.7981 -26.7977 -26.7977 -12.4941 -12.4941 -11.3708 -11.3708 -11.3540 -11.3540 -11.3517 -11.3517 -11.1128 -11.1128 -11.0175 -11.0175 -10.4393 -10.4393 -10.4379 -10.4379 -10.1766 -10.1766 -10.1751 -10.1751 -10.1725 -10.1725 -10.1686 -10.1686 -8.0232 -8.0232 -2.3158 -2.3158 -2.0909 -2.0909 -2.0547 -2.0547 -0.2903 -0.2903 -0.0641 -0.0641 0.1461 0.1461 0.4448 0.4448 0.7118 0.7118 0.9489 0.9489 1.0200 1.0200 1.0508 1.0508 1.2072 1.2072 1.2366 1.2366 1.4232 1.4232 1.4816 1.4816 1.7241 1.7241 1.9978 1.9978 2.1696 2.1696 5.0469 5.0469 5.5560 5.5560 5.6166 5.6166 7.0050 7.0050 7.9383 7.9383 8.5316 8.5316 8.8496 8.8496 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 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 0.2887-0.7144 ( 12497 PWs) bands (ev): -26.7979 -26.7979 -26.7978 -26.7978 -12.4587 -12.4587 -11.4521 -11.4521 -11.3384 -11.3384 -11.3241 -11.3241 -11.1416 -11.1416 -11.0496 -11.0496 -10.4359 -10.4359 -10.4309 -10.4309 -10.1732 -10.1732 -10.1721 -10.1721 -10.1674 -10.1674 -10.1611 -10.1611 -7.9481 -7.9481 -2.3400 -2.3400 -2.0382 -2.0382 -1.9057 -1.9057 -0.2109 -0.2109 -0.0036 -0.0036 0.2566 0.2566 0.3471 0.3471 0.5267 0.5267 0.6582 0.6582 0.8090 0.8090 0.9672 0.9672 1.1417 1.1417 1.2272 1.2272 1.3473 1.3473 1.4479 1.4479 1.5067 1.5067 1.8510 1.8510 2.4810 2.4810 5.0072 5.0072 5.6992 5.6992 5.9613 5.9613 7.8929 7.8929 8.4093 8.4093 8.8553 8.8554 9.3065 9.3068 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 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 0.2887-0.4082 ( 12488 PWs) bands (ev): -26.7980 -26.7980 -26.7978 -26.7978 -12.4699 -12.4699 -11.4528 -11.4528 -11.3610 -11.3610 -11.2895 -11.2895 -11.0959 -11.0959 -11.0739 -11.0739 -10.4376 -10.4376 -10.4326 -10.4326 -10.1756 -10.1756 -10.1723 -10.1723 -10.1686 -10.1686 -10.1638 -10.1638 -7.9734 -7.9734 -2.3615 -2.3615 -2.0940 -2.0940 -1.8861 -1.8861 -0.1260 -0.1260 -0.0598 -0.0598 0.1730 0.1730 0.4071 0.4071 0.4557 0.4557 0.7457 0.7457 0.8701 0.8701 1.0089 1.0089 1.0904 1.0904 1.2854 1.2854 1.3940 1.3940 1.5664 1.5664 1.6980 1.6980 1.7671 1.7671 2.3607 2.3607 4.9505 4.9505 5.5601 5.5601 6.0060 6.0060 7.5558 7.5558 8.2591 8.2591 8.8684 8.8684 9.0179 9.0180 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 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 = 0.0000-0.5774 0.2041 ( 12476 PWs) bands (ev): -26.7979 -26.7979 -26.7979 -26.7979 -12.4682 -12.4682 -11.5028 -11.5028 -11.2964 -11.2964 -11.2831 -11.2831 -11.0972 -11.0972 -11.0957 -11.0957 -10.4368 -10.4368 -10.4329 -10.4329 -10.1729 -10.1729 -10.1726 -10.1726 -10.1708 -10.1708 -10.1637 -10.1637 -7.9740 -7.9740 -2.4774 -2.4774 -1.9877 -1.9877 -1.8373 -1.8373 -0.0838 -0.0838 -0.0620 -0.0620 0.2370 0.2370 0.3701 0.3701 0.5641 0.5641 0.5698 0.5698 0.6453 0.6453 0.6850 0.6850 1.3492 1.3492 1.4215 1.4215 1.5571 1.5571 1.6215 1.6215 1.7109 1.7109 1.7668 1.7668 2.3413 2.3413 4.5505 4.5505 5.7954 5.7954 6.1083 6.1083 7.7475 7.7475 7.9206 7.9206 8.9987 8.9987 9.0030 9.0030 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 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 = 0.0000-0.5774 0.5103 ( 12497 PWs) bands (ev): -26.7979 -26.7979 -26.7978 -26.7978 -12.4587 -12.4587 -11.4521 -11.4521 -11.3384 -11.3384 -11.3241 -11.3241 -11.1416 -11.1416 -11.0496 -11.0496 -10.4359 -10.4359 -10.4309 -10.4309 -10.1732 -10.1732 -10.1721 -10.1721 -10.1674 -10.1674 -10.1611 -10.1611 -7.9481 -7.9481 -2.3400 -2.3400 -2.0382 -2.0382 -1.9057 -1.9057 -0.2109 -0.2109 -0.0036 -0.0036 0.2566 0.2566 0.3471 0.3471 0.5267 0.5267 0.6582 0.6582 0.8090 0.8090 0.9672 0.9672 1.1417 1.1417 1.2272 1.2272 1.3473 1.3473 1.4479 1.4479 1.5067 1.5067 1.8510 1.8510 2.4810 2.4810 5.0072 5.0072 5.6992 5.6992 5.9613 5.9613 7.8929 7.8929 8.4093 8.4094 8.8553 8.8553 9.3067 9.3068 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 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 = 0.0000-0.5774-0.4082 ( 12558 PWs) bands (ev): -26.7980 -26.7980 -26.7978 -26.7978 -12.4489 -12.4489 -11.3779 -11.3779 -11.3648 -11.3648 -11.3554 -11.3554 -11.2251 -11.2251 -11.0149 -11.0149 -10.4344 -10.4344 -10.4286 -10.4286 -10.1745 -10.1745 -10.1686 -10.1686 -10.1629 -10.1629 -10.1610 -10.1610 -7.9223 -7.9223 -2.2558 -2.2558 -2.0373 -2.0373 -1.9194 -1.9194 -0.3401 -0.3401 -0.1505 -0.1505 0.4162 0.4162 0.5472 0.5472 0.6252 0.6252 0.6757 0.6757 0.8722 0.8722 0.9639 0.9639 1.0103 1.0103 1.0247 1.0247 1.2097 1.2097 1.2220 1.2220 1.4084 1.4084 1.9773 1.9773 2.5983 2.5983 5.2257 5.2257 5.7294 5.7294 5.8735 5.8735 8.3165 8.3165 8.3903 8.3903 8.9897 8.9897 9.5166 9.5166 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 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 = 0.2500-0.7217 0.1021 ( 12497 PWs) bands (ev): -26.7979 -26.7979 -26.7978 -26.7978 -12.4587 -12.4587 -11.4521 -11.4521 -11.3384 -11.3384 -11.3241 -11.3241 -11.1416 -11.1416 -11.0496 -11.0496 -10.4359 -10.4359 -10.4309 -10.4309 -10.1732 -10.1732 -10.1721 -10.1721 -10.1674 -10.1674 -10.1611 -10.1611 -7.9481 -7.9481 -2.3400 -2.3400 -2.0382 -2.0382 -1.9057 -1.9057 -0.2109 -0.2109 -0.0036 -0.0036 0.2566 0.2566 0.3471 0.3471 0.5267 0.5267 0.6582 0.6582 0.8090 0.8090 0.9672 0.9672 1.1417 1.1417 1.2272 1.2272 1.3473 1.3473 1.4479 1.4479 1.5067 1.5067 1.8510 1.8510 2.4810 2.4810 5.0072 5.0072 5.6992 5.6992 5.9613 5.9613 7.8929 7.8929 8.4093 8.4093 8.8553 8.8554 9.3066 9.3067 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 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 = 0.2500-0.7217 0.4082 ( 12488 PWs) bands (ev): -26.7980 -26.7980 -26.7978 -26.7978 -12.4699 -12.4699 -11.4528 -11.4528 -11.3610 -11.3610 -11.2895 -11.2895 -11.0959 -11.0959 -11.0739 -11.0739 -10.4376 -10.4376 -10.4326 -10.4326 -10.1756 -10.1756 -10.1723 -10.1723 -10.1686 -10.1686 -10.1638 -10.1638 -7.9734 -7.9734 -2.3615 -2.3615 -2.0940 -2.0940 -1.8861 -1.8861 -0.1260 -0.1260 -0.0598 -0.0598 0.1730 0.1730 0.4071 0.4071 0.4557 0.4557 0.7457 0.7457 0.8701 0.8701 1.0089 1.0089 1.0904 1.0904 1.2854 1.2854 1.3940 1.3940 1.5664 1.5664 1.6980 1.6980 1.7671 1.7671 2.3607 2.3607 4.9505 4.9505 5.5601 5.5601 6.0060 6.0060 7.5558 7.5558 8.2591 8.2591 8.8684 8.8684 9.0179 9.0180 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 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 = 0.2500-0.7217-0.2041 ( 12488 PWs) bands (ev): -26.7979 -26.7979 -26.7979 -26.7979 -12.4471 -12.4471 -11.4208 -11.4208 -11.3696 -11.3696 -11.3584 -11.3584 -11.1212 -11.1212 -11.0680 -11.0680 -10.4348 -10.4348 -10.4289 -10.4289 -10.1716 -10.1716 -10.1708 -10.1708 -10.1677 -10.1677 -10.1578 -10.1578 -7.9228 -7.9228 -2.2639 -2.2639 -2.0263 -2.0263 -1.9551 -1.9551 -0.1249 -0.1249 -0.0861 -0.0861 0.1722 0.1722 0.4339 0.4339 0.6277 0.6277 0.6827 0.6827 0.8108 0.8108 0.9667 0.9667 1.0236 1.0236 1.0928 1.0928 1.2490 1.2490 1.2820 1.2820 1.6378 1.6378 1.7010 1.7010 2.5984 2.5984 5.2373 5.2373 5.7501 5.7501 5.8356 5.8356 8.6602 8.6602 8.6676 8.6676 8.8079 8.8079 8.9830 8.9830 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 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 3.8611 ev ! total energy = -325.71712489 Ry Harris-Foulkes estimate = -325.71712488 Ry estimated scf accuracy < 8.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -69.61773224 Ry hartree contribution = 57.80169506 Ry xc contribution = -91.37675347 Ry ewald contribution = -222.52433424 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file K2TeBr6.save init_run : 1.81s CPU 1.93s WALL ( 1 calls) electrons : 44.79s CPU 45.57s WALL ( 1 calls) Called by init_run: wfcinit : 1.35s CPU 1.39s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 38.21s CPU 38.68s WALL ( 9 calls) sum_band : 5.76s CPU 5.80s WALL ( 9 calls) v_of_rho : 0.09s CPU 0.10s WALL ( 9 calls) v_h : 0.00s CPU 0.01s WALL ( 9 calls) v_xc : 0.09s CPU 0.09s WALL ( 9 calls) newd : 0.68s CPU 0.74s WALL ( 9 calls) mix_rho : 0.05s CPU 0.05s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.09s WALL ( 247 calls) cegterg : 37.27s CPU 37.71s WALL ( 117 calls) Called by sum_band: sum_band:bec : 0.47s CPU 0.48s WALL ( 117 calls) addusdens : 0.58s CPU 0.58s WALL ( 9 calls) Called by *egterg: h_psi : 23.75s CPU 24.07s WALL ( 686 calls) s_psi : 1.00s CPU 0.95s WALL ( 686 calls) g_psi : 0.05s CPU 0.03s WALL ( 556 calls) cdiaghg : 10.45s CPU 10.34s WALL ( 660 calls) cegterg:over : 1.32s CPU 1.35s WALL ( 556 calls) cegterg:upda : 0.88s CPU 1.01s WALL ( 556 calls) cegterg:last : 0.27s CPU 0.32s WALL ( 117 calls) cdiaghg:chol : 0.43s CPU 0.46s WALL ( 660 calls) cdiaghg:inve : 0.33s CPU 0.31s WALL ( 660 calls) cdiaghg:para : 0.58s CPU 0.60s WALL ( 1320 calls) Called by h_psi: h_psi:vloc : 21.46s CPU 21.77s WALL ( 686 calls) h_psi:vnl : 2.21s CPU 2.23s WALL ( 686 calls) add_vuspsi : 0.98s CPU 1.07s WALL ( 686 calls) General routines calbec : 1.66s CPU 1.56s WALL ( 803 calls) fft : 0.20s CPU 0.22s WALL ( 273 calls) ffts : 0.04s CPU 0.03s WALL ( 72 calls) fftw : 23.87s CPU 24.30s WALL ( 120504 calls) interpolate : 0.08s CPU 0.09s WALL ( 72 calls) Parallel routines fft_scatter : 14.22s CPU 14.55s WALL ( 120849 calls) PWSCF : 51.32s CPU 54.06s WALL This run was terminated on: 4:22:34 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=