Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:21:45 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 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 55 45 12 3747 2771 381 Max 56 46 14 3754 2792 386 Sum 3993 3265 877 269909 200235 27555 bravais-lattice index = 14 lattice parameter (alat) = 14.3241 a.u. unit-cell volume = 4192.1900 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 2 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 244.0000 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)= 14.324123 celldm(2)= 1.000000 celldm(3)= 1.426385 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 1.426385 ) 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 0.701073 ) 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 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) Te 6.00 127.60000 Te( 1.00) 16 Sym. Ops., with inversion, found ( 8 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 ) ( 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 = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7131926 ) 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 ) ( 0.5000000 ) 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 ) ( 0.7131926 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7131926 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7131926 ) isym = 7 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 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 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7131926 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7131926 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7131926 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(14) = ( 0.0000000 1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7131926 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] 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 0.2336910), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.1481481 k( 4) = ( 0.0000000 0.3333333 0.2336910), wk = 0.2962963 k( 5) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1481481 k( 6) = ( 0.3333333 0.3333333 0.2336910), 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: 269909 G-vectors FFT dimensions: ( 72, 72, 108) Smooth grid: 200235 G-vectors FFT dimensions: ( 72, 72, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.24 Mb ( 700, 116) NL pseudopotentials 1.26 Mb ( 350, 236) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 3754) G-vector shells 0.01 Mb ( 1880) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.96 Mb ( 700, 464) Each subspace H/S matrix 0.09 Mb ( 77, 77) Each matrix 0.84 Mb ( 236, 2, 116) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 95.99927, renormalised to 96.00000 Starting wfc are 112 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 4.3 secs per-process dynamical memory: 47.6 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 9.3 total cpu time spent up to now is 10.1 secs total energy = -414.49963169 Ry Harris-Foulkes estimate = -415.40310930 Ry estimated scf accuracy < 1.15659289 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 4.3 total cpu time spent up to now is 16.1 secs total energy = -414.48669469 Ry Harris-Foulkes estimate = -415.81961476 Ry estimated scf accuracy < 3.23369520 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 3.3 total cpu time spent up to now is 21.2 secs total energy = -415.09967538 Ry Harris-Foulkes estimate = -415.11505678 Ry estimated scf accuracy < 0.03630728 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.78E-05, avg # of iterations = 9.2 total cpu time spent up to now is 27.9 secs total energy = -415.10256052 Ry Harris-Foulkes estimate = -415.11299816 Ry estimated scf accuracy < 0.03132038 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-05, avg # of iterations = 1.0 total cpu time spent up to now is 31.7 secs total energy = -415.10809467 Ry Harris-Foulkes estimate = -415.10879264 Ry estimated scf accuracy < 0.00248788 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.59E-06, avg # of iterations = 8.0 total cpu time spent up to now is 36.8 secs total energy = -415.10846970 Ry Harris-Foulkes estimate = -415.10848721 Ry estimated scf accuracy < 0.00004133 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.31E-08, avg # of iterations = 2.8 total cpu time spent up to now is 42.0 secs total energy = -415.10848418 Ry Harris-Foulkes estimate = -415.10848598 Ry estimated scf accuracy < 0.00000524 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.46E-09, avg # of iterations = 2.0 total cpu time spent up to now is 46.7 secs total energy = -415.10848500 Ry Harris-Foulkes estimate = -415.10848521 Ry estimated scf accuracy < 0.00000043 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.46E-10, avg # of iterations = 2.0 total cpu time spent up to now is 51.6 secs total energy = -415.10848511 Ry Harris-Foulkes estimate = -415.10848512 Ry estimated scf accuracy < 0.00000004 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.64E-11, avg # of iterations = 2.8 total cpu time spent up to now is 55.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 24977 PWs) bands (ev): -15.0848 -15.0848 -14.9973 -14.9973 -13.9453 -13.9453 -13.9344 -13.9344 -13.9176 -13.9176 -13.9113 -13.9113 -13.9087 -13.9087 -13.9033 -13.9033 -13.8143 -13.8143 -13.6324 -13.6324 -13.6254 -13.6254 -13.6220 -13.6220 -10.9943 -10.9943 -10.8198 -10.8198 -4.9804 -4.9804 -4.8950 -4.8950 -4.7219 -4.7219 -4.7056 -4.7056 -4.6192 -4.6192 -4.5504 -4.5504 -2.7776 -2.7776 -2.4857 -2.4857 -2.4653 -2.4653 -2.4594 -2.4594 -2.2097 -2.2097 -1.8009 -1.8009 -1.7223 -1.7223 -1.7000 -1.7000 -1.6547 -1.6547 -1.6461 -1.6461 -1.5918 -1.5918 -1.5079 -1.5079 -1.4766 -1.4766 -1.3897 -1.3897 -1.3548 -1.3548 -1.3330 -1.3330 -1.2131 -1.2131 -1.1782 -1.1782 -1.1669 -1.1669 -1.0916 -1.0916 -1.0369 -1.0369 -0.9363 -0.9363 -0.8659 -0.8659 -0.8542 -0.8542 -0.8035 -0.8035 -0.5957 -0.5957 -0.4423 -0.4423 -0.3690 -0.3690 -0.2972 -0.2972 -0.1667 -0.1667 1.9224 1.9224 2.2779 2.2779 2.4516 2.4516 2.4970 2.4970 2.7736 2.7736 2.9624 2.9624 5.3583 5.3583 6.4296 6.4297 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 0.3117 0.3117 0.0021 0.0021 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 ( 24954 PWs) bands (ev): -15.0640 -15.0640 -15.0204 -15.0204 -13.9519 -13.9519 -13.9433 -13.9433 -13.9170 -13.9170 -13.9137 -13.9137 -13.9074 -13.9074 -13.9047 -13.9047 -13.7579 -13.7579 -13.6703 -13.6703 -13.6245 -13.6245 -13.6228 -13.6228 -10.9505 -10.9505 -10.8633 -10.8633 -4.9631 -4.9631 -4.9203 -4.9203 -4.6932 -4.6932 -4.6848 -4.6848 -4.6417 -4.6417 -4.6108 -4.6108 -2.5556 -2.5556 -2.4722 -2.4722 -2.4643 -2.4643 -2.3924 -2.3924 -2.1273 -2.1273 -1.9798 -1.9798 -1.9151 -1.9151 -1.8787 -1.8787 -1.7191 -1.7191 -1.6466 -1.6466 -1.6339 -1.6339 -1.5902 -1.5902 -1.4643 -1.4643 -1.3443 -1.3443 -1.2619 -1.2619 -1.1999 -1.1999 -1.1751 -1.1751 -1.1274 -1.1274 -1.0936 -1.0936 -0.9943 -0.9943 -0.9918 -0.9918 -0.8984 -0.8984 -0.8710 -0.8710 -0.8208 -0.8208 -0.7656 -0.7656 -0.6324 -0.6324 -0.4969 -0.4969 -0.4472 -0.4472 -0.3945 -0.3945 -0.2810 -0.2810 2.0272 2.0272 2.2049 2.2049 2.5413 2.5413 2.6031 2.6031 2.7017 2.7017 2.8339 2.8339 5.6354 5.6354 6.3252 6.3253 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 0.9616 0.9616 0.3931 0.3931 0.0133 0.0133 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 ( 25024 PWs) bands (ev): -15.0465 -15.0465 -15.0003 -15.0003 -13.9970 -13.9970 -13.9718 -13.9718 -13.9397 -13.9397 -13.9334 -13.9334 -13.8721 -13.8721 -13.8683 -13.8683 -13.7206 -13.7206 -13.6710 -13.6710 -13.6685 -13.6685 -13.6511 -13.6511 -10.9176 -10.9176 -10.8310 -10.8310 -4.9739 -4.9739 -4.9377 -4.9377 -4.7256 -4.7256 -4.6582 -4.6582 -4.5798 -4.5798 -4.5167 -4.5167 -2.5087 -2.5087 -2.3977 -2.3977 -2.3749 -2.3749 -2.3228 -2.3228 -2.0841 -2.0841 -2.0691 -2.0691 -2.0356 -2.0356 -1.9670 -1.9670 -1.8263 -1.8263 -1.7846 -1.7846 -1.6641 -1.6641 -1.5113 -1.5113 -1.4415 -1.4415 -1.3371 -1.3371 -1.3141 -1.3141 -1.2667 -1.2667 -1.2454 -1.2454 -1.1753 -1.1753 -1.1543 -1.1543 -1.0893 -1.0893 -0.9893 -0.9893 -0.8884 -0.8884 -0.8351 -0.8351 -0.8174 -0.8174 -0.7635 -0.7635 -0.6440 -0.6440 -0.5339 -0.5339 -0.4992 -0.4992 -0.4308 -0.4308 -0.2421 -0.2421 2.0226 2.0226 2.1815 2.1815 2.5478 2.5478 2.7425 2.7425 2.8274 2.8274 2.9805 2.9805 5.8811 5.8811 6.8193 6.8193 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 0.9974 0.9974 0.9674 0.9674 0.1622 0.1622 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 ( 25043 PWs) bands (ev): -15.0345 -15.0345 -15.0114 -15.0114 -14.0318 -14.0318 -14.0194 -14.0194 -13.8873 -13.8873 -13.8867 -13.8867 -13.8698 -13.8698 -13.8676 -13.8676 -13.7151 -13.7151 -13.6774 -13.6774 -13.6703 -13.6703 -13.6688 -13.6688 -10.8962 -10.8962 -10.8528 -10.8528 -5.0372 -5.0372 -5.0024 -5.0024 -4.6812 -4.6812 -4.6265 -4.6265 -4.5300 -4.5300 -4.4895 -4.4895 -2.4722 -2.4722 -2.4117 -2.4117 -2.3344 -2.3344 -2.3205 -2.3205 -2.0977 -2.0977 -2.0659 -2.0659 -1.9774 -1.9774 -1.9223 -1.9223 -1.8680 -1.8680 -1.7534 -1.7534 -1.7405 -1.7405 -1.7228 -1.7228 -1.5734 -1.5734 -1.4469 -1.4469 -1.3817 -1.3817 -1.3328 -1.3328 -1.1576 -1.1576 -1.0995 -1.0995 -1.0441 -1.0441 -0.9315 -0.9315 -0.8660 -0.8660 -0.8378 -0.8378 -0.8236 -0.8236 -0.7851 -0.7851 -0.7202 -0.7202 -0.6380 -0.6380 -0.5530 -0.5530 -0.5219 -0.5219 -0.4538 -0.4538 -0.3238 -0.3238 1.8432 1.8432 1.9655 1.9655 2.6437 2.6437 2.7844 2.7844 2.9506 2.9506 3.0518 3.0518 6.0917 6.0917 6.6620 6.6621 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 0.9994 0.9994 0.9937 0.9937 0.5125 0.5125 0.0001 0.0001 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 ( 25067 PWs) bands (ev): -15.0186 -15.0186 -14.9943 -14.9943 -13.9588 -13.9588 -13.9420 -13.9420 -13.9379 -13.9379 -13.9277 -13.9277 -13.9211 -13.9211 -13.9151 -13.9151 -13.7497 -13.7497 -13.7425 -13.7425 -13.6514 -13.6514 -13.6255 -13.6255 -10.8625 -10.8625 -10.8195 -10.8195 -4.9197 -4.9197 -4.9001 -4.9001 -4.6530 -4.6530 -4.6278 -4.6278 -4.5934 -4.5934 -4.5531 -4.5531 -2.6236 -2.6236 -2.5603 -2.5603 -2.4343 -2.4343 -2.3655 -2.3655 -2.0538 -2.0538 -1.9883 -1.9883 -1.9402 -1.9402 -1.8744 -1.8744 -1.7331 -1.7331 -1.6653 -1.6653 -1.6209 -1.6209 -1.5652 -1.5652 -1.4508 -1.4508 -1.4396 -1.4396 -1.3332 -1.3332 -1.2999 -1.2999 -1.2604 -1.2604 -1.1741 -1.1741 -1.1397 -1.1397 -1.1224 -1.1224 -1.1054 -1.1054 -1.0251 -1.0251 -0.9975 -0.9975 -0.9165 -0.9165 -0.8248 -0.8248 -0.8111 -0.8111 -0.5351 -0.5351 -0.4594 -0.4594 -0.3079 -0.3079 -0.2037 -0.2037 2.2222 2.2222 2.3069 2.3069 2.7280 2.7280 2.7865 2.7865 2.8146 2.8146 2.8906 2.8906 6.3131 6.3131 7.1788 7.1789 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 0.9976 0.9976 0.6137 0.6137 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 ( 25053 PWs) bands (ev): -15.0116 -15.0116 -14.9994 -14.9994 -14.0047 -14.0047 -13.9964 -13.9964 -13.9224 -13.9224 -13.9195 -13.9195 -13.8848 -13.8848 -13.8803 -13.8803 -13.7241 -13.7241 -13.7159 -13.7159 -13.6716 -13.6716 -13.6529 -13.6529 -10.8521 -10.8521 -10.8306 -10.8306 -4.9592 -4.9592 -4.9352 -4.9352 -4.6775 -4.6775 -4.6468 -4.6468 -4.5225 -4.5225 -4.5095 -4.5095 -2.5060 -2.5060 -2.4862 -2.4862 -2.3684 -2.3684 -2.3252 -2.3252 -2.0775 -2.0775 -2.0569 -2.0569 -2.0328 -2.0328 -1.9215 -1.9215 -1.8731 -1.8731 -1.8147 -1.8147 -1.6243 -1.6243 -1.5242 -1.5242 -1.4780 -1.4780 -1.4422 -1.4422 -1.3186 -1.3186 -1.2845 -1.2845 -1.2493 -1.2493 -1.1782 -1.1782 -1.1565 -1.1565 -1.1094 -1.1094 -1.0603 -1.0603 -0.9909 -0.9909 -0.8696 -0.8696 -0.8507 -0.8507 -0.7912 -0.7912 -0.7391 -0.7391 -0.5927 -0.5927 -0.5227 -0.5227 -0.3204 -0.3204 -0.2489 -0.2489 2.1410 2.1410 2.2075 2.2075 2.6405 2.6405 2.7291 2.7291 2.9741 2.9741 3.0132 3.0132 6.5265 6.5265 7.0315 7.0315 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 0.9940 0.9940 0.0001 0.0001 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 -0.4531 ev ! total energy = -415.10848511 Ry Harris-Foulkes estimate = -415.10848511 Ry estimated scf accuracy < 4.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -110.59423563 Ry hartree contribution = 85.06951851 Ry xc contribution = -136.42459368 Ry ewald contribution = -253.15815208 Ry smearing contrib. (-TS) = -0.00102223 Ry convergence has been achieved in 10 iterations Writing output data file TeBr6.save init_run : 1.88s CPU 1.99s WALL ( 1 calls) electrons : 49.81s CPU 51.67s WALL ( 1 calls) Called by init_run: wfcinit : 1.35s CPU 1.40s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 42.40s CPU 43.49s WALL ( 10 calls) sum_band : 6.40s CPU 6.78s WALL ( 10 calls) v_of_rho : 0.11s CPU 0.11s WALL ( 11 calls) v_h : 0.02s CPU 0.01s WALL ( 11 calls) v_xc : 0.09s CPU 0.10s WALL ( 11 calls) newd : 0.76s CPU 1.15s WALL ( 11 calls) mix_rho : 0.11s CPU 0.11s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.11s WALL ( 126 calls) cegterg : 41.00s CPU 42.00s WALL ( 60 calls) Called by sum_band: sum_band:bec : 0.23s CPU 0.24s WALL ( 60 calls) addusdens : 0.43s CPU 0.76s WALL ( 10 calls) Called by *egterg: h_psi : 27.62s CPU 27.97s WALL ( 335 calls) s_psi : 1.14s CPU 1.13s WALL ( 335 calls) g_psi : 0.06s CPU 0.05s WALL ( 269 calls) cdiaghg : 8.45s CPU 8.50s WALL ( 329 calls) cegterg:over : 1.94s CPU 1.97s WALL ( 269 calls) cegterg:upda : 1.57s CPU 1.57s WALL ( 269 calls) cegterg:last : 0.56s CPU 0.55s WALL ( 60 calls) cdiaghg:chol : 0.36s CPU 0.38s WALL ( 329 calls) cdiaghg:inve : 0.29s CPU 0.26s WALL ( 329 calls) cdiaghg:para : 0.56s CPU 0.56s WALL ( 658 calls) Called by h_psi: h_psi:vloc : 24.78s CPU 25.15s WALL ( 335 calls) h_psi:vnl : 2.76s CPU 2.75s WALL ( 335 calls) add_vuspsi : 1.24s CPU 1.24s WALL ( 335 calls) General routines calbec : 2.07s CPU 2.05s WALL ( 395 calls) fft : 0.32s CPU 0.31s WALL ( 325 calls) ffts : 0.06s CPU 0.06s WALL ( 84 calls) fftw : 28.29s CPU 28.67s WALL ( 85196 calls) interpolate : 0.13s CPU 0.14s WALL ( 84 calls) Parallel routines fft_scatter : 15.44s CPU 15.58s WALL ( 85605 calls) PWSCF : 55.96s CPU 59.99s WALL This run was terminated on: 4:22:45 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=