Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:21:48 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 62 45 12 4536 2761 380 Max 63 46 13 4547 2784 385 Sum 4509 3265 869 326993 199611 27483 bravais-lattice index = 14 lattice parameter (alat) = 14.3090 a.u. unit-cell volume = 4178.7027 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 132.00 number of Kohn-Sham states= 158 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)= 14.309005 celldm(2)= 1.000000 celldm(3)= 1.426307 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 1.426307 ) 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 0.701111 ) 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) 8 Sym. Ops., with inversion, found (note: 8 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 ) ( 0 -1 0 ) ( 0 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 90 deg rotation - cart. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 90 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 7) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 8) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_4h (4/m) there are 16 classes and 8 irreducible representations the character table: E -E C4 -C4 C2 -C2 C4^3 -C4^3 i -i S4^3 -S4^3 G_5+ 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 1.00 -1.00 0.71 -0.71 G_6+ 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 1.00 -1.00 0.71 -0.71 G_7+ 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 1.00 -1.00 -0.71 0.71 G_8+ 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 1.00 -1.00 -0.71 0.71 G_5- 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 -1.00 1.00 -0.71 0.71 G_6- 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 -1.00 1.00 -0.71 0.71 G_7- 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 -1.00 1.00 0.71 -0.71 G_8- 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 -1.00 1.00 0.71 -0.71 s_h -s_h S4 -S4 G_5+ 0.00 0.00 0.71 -0.71 G_6+ 0.00 0.00 0.71 -0.71 G_7+ 0.00 0.00 -0.71 0.71 G_8+ 0.00 0.00 -0.71 0.71 G_5- 0.00 0.00 -0.71 0.71 G_6- 0.00 0.00 -0.71 0.71 G_7- 0.00 0.00 0.71 -0.71 G_8- 0.00 0.00 0.71 -0.71 imaginary part E -E C4 -C4 C2 -C2 C4^3 -C4^3 i -i S4^3 -S4^3 G_5+ 0.00 0.00 0.71 -0.71 1.00 -1.00 -0.71 0.71 0.00 0.00 0.71 -0.71 G_6+ 0.00 0.00 -0.71 0.71 -1.00 1.00 0.71 -0.71 0.00 0.00 -0.71 0.71 G_7+ 0.00 0.00 -0.71 0.71 1.00 -1.00 0.71 -0.71 0.00 0.00 -0.71 0.71 G_8+ 0.00 0.00 0.71 -0.71 -1.00 1.00 -0.71 0.71 0.00 0.00 0.71 -0.71 G_5- 0.00 0.00 0.71 -0.71 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 G_6- 0.00 0.00 -0.71 0.71 -1.00 1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 G_7- 0.00 0.00 -0.71 0.71 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 G_8- 0.00 0.00 0.71 -0.71 -1.00 1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 s_h -s_h S4 -S4 G_5+ 1.00 -1.00 -0.71 0.71 G_6+ -1.00 1.00 0.71 -0.71 G_7+ 1.00 -1.00 0.71 -0.71 G_8+ -1.00 1.00 -0.71 0.71 G_5- -1.00 1.00 0.71 -0.71 G_6- 1.00 -1.00 -0.71 0.71 G_7- -1.00 1.00 -0.71 0.71 G_8- 1.00 -1.00 0.71 -0.71 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C4 4 90 deg rotation - cart. axis [0,0,1] -C4 -4 90 deg rotation - cart. 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 C4^3 3 90 deg rotation - cart. axis [0,0,-1] -C4^3 -3 90 deg rotation - cart. axis [0,0,-1] E i 5 inversion -i -5 inversion E S4^3 8 inv. 90 deg rotation - cart. axis [0,0,1] -S4^3 -8 inv. 90 deg rotation - cart. axis [0,0,1] E s_h 6 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -6 inv. 180 deg rotation - cart. axis [0,0,1] E S4 7 inv. 90 deg rotation - cart. axis [0,0,-1] -S4 -7 inv. 90 deg rotation - cart. axis [0,0,-1] E Cartesian axes number of k points= 6 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.2337037), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.1481481 k( 4) = ( 0.0000000 0.3333333 0.2337037), wk = 0.2962963 k( 5) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1481481 k( 6) = ( 0.3333333 0.3333333 0.2337037), wk = 0.2962963 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.1481481 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.2962963 k( 5) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1481481 k( 6) = ( 0.3333333 0.3333333 0.3333333), wk = 0.2962963 Dense grid: 326993 G-vectors FFT dimensions: ( 75, 75, 120) Smooth grid: 199611 G-vectors FFT dimensions: ( 72, 72, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.71 Mb ( 708, 158) NL pseudopotentials 2.01 Mb ( 354, 372) Each V/rho on FFT grid 0.17 Mb ( 11250) Each G-vector array 0.03 Mb ( 4547) G-vector shells 0.02 Mb ( 2305) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.83 Mb ( 708, 632) Each subspace H/S matrix 0.17 Mb ( 105, 105) Each matrix 1.79 Mb ( 372, 2, 158) Arrays for rho mixing 1.37 Mb ( 11250, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 131.92394, renormalised to 132.00000 Starting wfc are 176 randomized atomic wfcs total cpu time spent up to now is 8.5 secs per-process dynamical memory: 69.4 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.89E-04, avg # of iterations = 1.3 total cpu time spent up to now is 21.1 secs total energy = -650.96420543 Ry Harris-Foulkes estimate = -651.69557332 Ry estimated scf accuracy < 0.96779279 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.33E-04, avg # of iterations = 6.5 total cpu time spent up to now is 30.7 secs total energy = -650.98077955 Ry Harris-Foulkes estimate = -651.98612261 Ry estimated scf accuracy < 2.38811527 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.33E-04, avg # of iterations = 3.3 total cpu time spent up to now is 38.3 secs total energy = -651.45083064 Ry Harris-Foulkes estimate = -651.46335134 Ry estimated scf accuracy < 0.03136396 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.38E-05, avg # of iterations = 9.0 total cpu time spent up to now is 49.1 secs total energy = -651.45730819 Ry Harris-Foulkes estimate = -651.45727474 Ry estimated scf accuracy < 0.00096185 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 = 7.29E-07, avg # of iterations = 12.2 total cpu time spent up to now is 61.4 secs total energy = -651.45748623 Ry Harris-Foulkes estimate = -651.45747565 Ry estimated scf accuracy < 0.00001483 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-08, avg # of iterations = 2.7 total cpu time spent up to now is 69.3 secs total energy = -651.45749151 Ry Harris-Foulkes estimate = -651.45749069 Ry estimated scf accuracy < 0.00000101 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.64E-10, avg # of iterations = 2.7 total cpu time spent up to now is 76.7 secs total energy = -651.45749194 Ry Harris-Foulkes estimate = -651.45749190 Ry estimated scf accuracy < 0.00000018 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-10, avg # of iterations = 2.0 total cpu time spent up to now is 83.9 secs total energy = -651.45749201 Ry Harris-Foulkes estimate = -651.45749200 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-11, avg # of iterations = 2.0 total cpu time spent up to now is 91.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 24913 PWs) bands (ev): -26.6893 -26.6893 -26.6891 -26.6891 -26.6889 -26.6889 -26.6887 -26.6887 -12.2872 -12.2872 -12.1889 -12.1889 -11.3630 -11.3630 -11.3550 -11.3550 -11.3354 -11.3354 -11.3250 -11.3250 -11.1610 -11.1610 -11.1582 -11.1582 -11.1426 -11.1426 -11.0628 -11.0628 -11.0485 -11.0485 -10.9377 -10.9377 -10.3393 -10.3393 -10.3372 -10.3372 -10.3299 -10.3299 -10.3253 -10.3253 -10.0840 -10.0840 -10.0779 -10.0779 -10.0764 -10.0764 -10.0748 -10.0748 -10.0637 -10.0637 -10.0552 -10.0552 -10.0537 -10.0537 -10.0512 -10.0512 -8.2666 -8.2666 -8.0733 -8.0733 -2.2120 -2.2120 -2.1155 -2.1155 -2.0276 -2.0276 -1.9283 -1.9283 -1.8672 -1.8672 -1.5934 -1.5934 -0.3261 -0.3261 -0.2351 -0.2351 -0.1621 -0.1621 -0.1381 -0.1381 0.0297 0.0297 0.3874 0.3874 0.7140 0.7140 0.7279 0.7279 0.7498 0.7498 0.8296 0.8296 0.8760 0.8760 0.8993 0.8993 1.0024 1.0024 1.0138 1.0138 1.0362 1.0362 1.0623 1.0623 1.1373 1.1373 1.1398 1.1398 1.1706 1.1706 1.1980 1.1980 1.2901 1.2901 1.3725 1.3725 1.4639 1.4639 1.5592 1.5592 1.5796 1.5796 1.7665 1.7665 1.8794 1.8794 2.0034 2.0034 2.0935 2.0935 2.3816 2.3816 4.2563 4.2563 4.7352 4.7352 4.8828 4.8828 5.0797 5.0797 5.2143 5.2143 5.4240 5.4240 6.4227 6.4227 7.4947 7.4947 8.2735 8.2735 8.3740 8.3740 8.4662 8.4662 8.5760 8.5760 8.6551 8.6551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2337 ( 24878 PWs) bands (ev): -26.6893 -26.6893 -26.6892 -26.6892 -26.6889 -26.6889 -26.6888 -26.6888 -12.2644 -12.2644 -12.2154 -12.2154 -11.3563 -11.3563 -11.3477 -11.3477 -11.3425 -11.3425 -11.3327 -11.3327 -11.1805 -11.1805 -11.1585 -11.1585 -11.0789 -11.0789 -11.0592 -11.0592 -11.0521 -11.0521 -10.9818 -10.9818 -10.3353 -10.3353 -10.3345 -10.3345 -10.3309 -10.3309 -10.3284 -10.3284 -10.0782 -10.0782 -10.0770 -10.0770 -10.0753 -10.0753 -10.0736 -10.0736 -10.0620 -10.0620 -10.0577 -10.0577 -10.0562 -10.0562 -10.0556 -10.0556 -8.2181 -8.2181 -8.1215 -8.1215 -2.1905 -2.1905 -2.1423 -2.1423 -2.0040 -2.0040 -1.9545 -1.9545 -1.8302 -1.8302 -1.7026 -1.7026 -0.2984 -0.2984 -0.2495 -0.2495 -0.0637 -0.0637 0.0804 0.0804 0.1176 0.1176 0.3793 0.3793 0.4010 0.4010 0.5198 0.5198 0.6816 0.6816 0.8997 0.8997 0.9071 0.9071 0.9783 0.9783 1.0056 1.0056 1.0092 1.0092 1.0392 1.0392 1.0818 1.0818 1.1520 1.1520 1.2105 1.2105 1.2495 1.2495 1.3163 1.3163 1.3218 1.3218 1.4284 1.4284 1.4566 1.4566 1.5646 1.5646 1.5808 1.5808 1.7212 1.7212 1.8821 1.8821 1.9120 1.9120 1.9486 1.9486 2.1952 2.1952 4.4146 4.4146 4.6538 4.6538 4.9623 4.9623 5.1326 5.1326 5.1786 5.1786 5.3499 5.3499 6.7592 6.7592 7.5769 7.5769 7.7409 7.7409 8.3868 8.3868 8.5923 8.5923 8.5952 8.5952 8.8032 8.8032 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.0000 ( 24958 PWs) bands (ev): -26.6892 -26.6892 -26.6890 -26.6890 -26.6890 -26.6890 -26.6888 -26.6888 -12.2372 -12.2372 -12.1818 -12.1818 -11.4568 -11.4568 -11.4146 -11.4146 -11.3084 -11.3084 -11.2902 -11.2902 -11.1625 -11.1625 -11.1547 -11.1547 -11.1073 -11.1073 -11.1050 -11.1050 -11.0513 -11.0513 -10.9654 -10.9654 -10.3330 -10.3330 -10.3311 -10.3311 -10.3298 -10.3298 -10.3242 -10.3242 -10.0766 -10.0766 -10.0749 -10.0749 -10.0741 -10.0741 -10.0719 -10.0719 -10.0584 -10.0584 -10.0578 -10.0578 -10.0528 -10.0528 -10.0475 -10.0475 -8.1830 -8.1830 -8.0866 -8.0866 -2.2216 -2.2216 -2.1815 -2.1815 -1.9225 -1.9225 -1.8616 -1.8616 -1.7889 -1.7889 -1.6580 -1.6580 -0.1152 -0.1152 -0.1106 -0.1106 -0.0751 -0.0751 0.0618 0.0618 0.1603 0.1603 0.2120 0.2120 0.3692 0.3692 0.4838 0.4838 0.5372 0.5372 0.6413 0.6413 0.8220 0.8220 0.8642 0.8642 0.8912 0.8912 0.9266 0.9266 0.9914 0.9914 1.0196 1.0196 1.0634 1.0634 1.1706 1.1706 1.2330 1.2330 1.2847 1.2847 1.3818 1.3818 1.4517 1.4517 1.5254 1.5254 1.5529 1.5529 1.5686 1.5686 1.6844 1.6844 1.8133 1.8133 1.9007 1.9007 1.9653 1.9653 2.2880 2.2880 4.4354 4.4354 4.6694 4.6694 4.9280 4.9280 5.0934 5.0934 5.4316 5.4316 5.5821 5.5821 7.0543 7.0543 7.9543 7.9543 8.3293 8.3293 8.5375 8.5375 8.6673 8.6673 8.7843 8.7843 8.8608 8.8608 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.2337 ( 24929 PWs) bands (ev): -26.6892 -26.6892 -26.6891 -26.6891 -26.6890 -26.6890 -26.6889 -26.6889 -12.2228 -12.2228 -12.1950 -12.1950 -11.4589 -11.4589 -11.4375 -11.4375 -11.3041 -11.3041 -11.2950 -11.2950 -11.1325 -11.1325 -11.1269 -11.1269 -11.1070 -11.1070 -11.1056 -11.1056 -11.0512 -11.0512 -11.0003 -11.0003 -10.3332 -10.3332 -10.3297 -10.3297 -10.3283 -10.3283 -10.3251 -10.3251 -10.0750 -10.0750 -10.0744 -10.0744 -10.0723 -10.0723 -10.0693 -10.0693 -10.0597 -10.0597 -10.0573 -10.0573 -10.0548 -10.0548 -10.0507 -10.0507 -8.1592 -8.1592 -8.1109 -8.1109 -2.2779 -2.2779 -2.2441 -2.2441 -1.9113 -1.9113 -1.8705 -1.8705 -1.6839 -1.6839 -1.6131 -1.6131 -0.1056 -0.1056 -0.0909 -0.0909 -0.0248 -0.0248 0.0593 0.0593 0.2188 0.2188 0.2922 0.2922 0.3662 0.3662 0.5015 0.5015 0.5191 0.5191 0.5612 0.5612 0.6243 0.6243 0.6553 0.6553 0.7213 0.7213 0.8749 0.8749 0.9310 0.9310 0.9615 0.9615 1.2081 1.2081 1.3017 1.3017 1.3240 1.3240 1.4288 1.4288 1.4904 1.4904 1.5148 1.5148 1.5587 1.5587 1.5895 1.5895 1.6311 1.6311 1.6863 1.6863 1.7870 1.7870 1.8517 1.8517 1.9897 1.9897 2.1779 2.1779 4.2142 4.2142 4.3635 4.3635 5.1274 5.1274 5.2818 5.2818 5.4966 5.4966 5.5889 5.5889 7.2974 7.2974 7.9288 7.9288 8.0714 8.0714 8.2715 8.2715 8.7647 8.7647 8.8405 8.8406 8.9310 8.9310 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 24947 PWs) bands (ev): -26.6892 -26.6892 -26.6891 -26.6891 -26.6890 -26.6890 -26.6889 -26.6889 -12.1993 -12.1993 -12.1685 -12.1685 -11.4199 -11.4199 -11.3672 -11.3672 -11.3579 -11.3579 -11.3535 -11.3535 -11.1881 -11.1881 -11.1800 -11.1800 -11.1684 -11.1684 -11.1646 -11.1646 -10.9874 -10.9874 -10.9526 -10.9526 -10.3299 -10.3299 -10.3289 -10.3289 -10.3245 -10.3245 -10.3214 -10.3214 -10.0738 -10.0738 -10.0726 -10.0726 -10.0699 -10.0699 -10.0677 -10.0677 -10.0563 -10.0563 -10.0532 -10.0532 -10.0512 -10.0512 -10.0457 -10.0457 -8.1218 -8.1218 -8.0737 -8.0737 -2.1254 -2.1254 -2.1065 -2.1065 -1.9008 -1.9008 -1.8700 -1.8700 -1.7616 -1.7616 -1.6903 -1.6903 -0.2266 -0.2266 -0.1434 -0.1434 -0.0734 -0.0734 -0.0296 -0.0296 0.1782 0.1782 0.3087 0.3087 0.4018 0.4018 0.4917 0.4917 0.5319 0.5319 0.7024 0.7024 0.7566 0.7566 0.8423 0.8423 0.8715 0.8715 0.9294 0.9294 0.9438 0.9438 1.0363 1.0363 1.0950 1.0950 1.1442 1.1442 1.1575 1.1575 1.1902 1.1902 1.2345 1.2345 1.3225 1.3225 1.3827 1.3827 1.3882 1.3882 1.4912 1.4912 1.5369 1.5369 1.8207 1.8207 1.9517 1.9517 2.1391 2.1391 2.3211 2.3211 4.5381 4.5381 4.6633 4.6633 5.1777 5.1777 5.2474 5.2474 5.4374 5.4374 5.5047 5.5047 7.5579 7.5579 8.4015 8.4015 8.6107 8.6107 8.6453 8.6453 8.7425 8.7425 8.8938 8.8938 9.1300 9.1300 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.2337 ( 24949 PWs) bands (ev): -26.6891 -26.6891 -26.6890 -26.6890 -26.6890 -26.6890 -26.6889 -26.6889 -12.1899 -12.1899 -12.1744 -12.1744 -11.4227 -11.4227 -11.3959 -11.3959 -11.3603 -11.3603 -11.3558 -11.3558 -11.2184 -11.2184 -11.2177 -11.2177 -11.0900 -11.0900 -11.0835 -11.0835 -11.0104 -11.0104 -10.9868 -10.9868 -10.3299 -10.3299 -10.3281 -10.3281 -10.3245 -10.3245 -10.3220 -10.3220 -10.0724 -10.0724 -10.0712 -10.0712 -10.0690 -10.0690 -10.0675 -10.0675 -10.0571 -10.0571 -10.0554 -10.0554 -10.0509 -10.0509 -10.0484 -10.0484 -8.1100 -8.1100 -8.0859 -8.0859 -2.1608 -2.1608 -2.1378 -2.1378 -1.9362 -1.9362 -1.9026 -1.9026 -1.6765 -1.6765 -1.6475 -1.6475 -0.1273 -0.1273 -0.0709 -0.0709 0.0071 0.0071 0.0311 0.0311 0.1765 0.1765 0.2995 0.2995 0.3200 0.3200 0.4027 0.4027 0.4610 0.4610 0.4798 0.4798 0.7275 0.7275 0.7720 0.7720 0.8661 0.8661 0.9228 0.9228 0.9970 0.9970 1.0265 1.0265 1.0672 1.0672 1.1311 1.1311 1.1790 1.1790 1.2567 1.2567 1.2942 1.2942 1.3568 1.3568 1.4557 1.4557 1.5258 1.5258 1.5495 1.5495 1.5947 1.5947 1.7651 1.7651 1.8347 1.8347 2.1609 2.1609 2.2591 2.2591 4.4486 4.4486 4.5185 4.5185 5.2060 5.2060 5.2899 5.2899 5.5271 5.5271 5.5438 5.5438 7.7820 7.7820 8.3402 8.3402 8.4992 8.4992 8.5930 8.5930 8.7421 8.7421 8.9308 8.9308 9.0595 9.0595 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.5520 ev ! total energy = -651.45749202 Ry Harris-Foulkes estimate = -651.45749202 Ry estimated scf accuracy < 6.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -132.26153205 Ry hartree contribution = 112.20562341 Ry xc contribution = -182.47908649 Ry ewald contribution = -448.92249690 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file K2TeBr6.save init_run : 4.65s CPU 4.82s WALL ( 1 calls) electrons : 80.34s CPU 82.56s WALL ( 1 calls) Called by init_run: wfcinit : 2.16s CPU 2.20s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 68.98s CPU 69.52s WALL ( 10 calls) sum_band : 9.66s CPU 10.50s WALL ( 10 calls) v_of_rho : 0.11s CPU 0.11s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.10s CPU 0.10s WALL ( 10 calls) newd : 1.56s CPU 2.39s WALL ( 10 calls) mix_rho : 0.09s CPU 0.09s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.15s CPU 0.16s WALL ( 126 calls) cegterg : 66.52s CPU 67.04s WALL ( 60 calls) Called by sum_band: sum_band:bec : 0.58s CPU 0.56s WALL ( 60 calls) addusdens : 1.02s CPU 1.75s WALL ( 10 calls) Called by *egterg: h_psi : 41.29s CPU 41.69s WALL ( 340 calls) s_psi : 3.34s CPU 3.33s WALL ( 340 calls) g_psi : 0.08s CPU 0.07s WALL ( 274 calls) cdiaghg : 15.12s CPU 15.17s WALL ( 328 calls) cegterg:over : 3.21s CPU 3.25s WALL ( 274 calls) cegterg:upda : 2.53s CPU 2.55s WALL ( 274 calls) cegterg:last : 0.93s CPU 0.94s WALL ( 60 calls) cdiaghg:chol : 0.74s CPU 0.73s WALL ( 328 calls) cdiaghg:inve : 0.56s CPU 0.57s WALL ( 328 calls) cdiaghg:para : 1.21s CPU 1.22s WALL ( 656 calls) Called by h_psi: h_psi:vloc : 34.84s CPU 35.29s WALL ( 340 calls) h_psi:vnl : 6.29s CPU 6.24s WALL ( 340 calls) add_vuspsi : 3.08s CPU 3.02s WALL ( 340 calls) General routines calbec : 4.32s CPU 4.37s WALL ( 400 calls) fft : 0.30s CPU 0.30s WALL ( 304 calls) ffts : 0.05s CPU 0.06s WALL ( 80 calls) fftw : 39.31s CPU 40.00s WALL ( 119940 calls) interpolate : 0.13s CPU 0.13s WALL ( 80 calls) Parallel routines fft_scatter : 21.13s CPU 21.41s WALL ( 120324 calls) PWSCF : 1m31.10s CPU 1m36.39s WALL This run was terminated on: 4:23:24 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=