Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:21:43 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 file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 51 39 11 2059 1388 201 Max 52 40 12 2064 1412 206 Sum 3679 2869 793 148309 100949 14649 bravais-lattice index = 14 lattice parameter (alat) = 14.3953 a.u. unit-cell volume = 2109.3396 (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 = 259.0000 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)= 14.395293 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 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 PseudoPot. # 3 for Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 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 1219 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) Rb 9.00 85.46780 Rb( 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: 148309 G-vectors FFT dimensions: ( 75, 75, 75) Smooth grid: 100949 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.44 Mb ( 360, 80) NL pseudopotentials 0.51 Mb ( 180, 186) Each V/rho on FFT grid 0.17 Mb ( 11250) Each G-vector array 0.02 Mb ( 2060) G-vector shells 0.01 Mb ( 730) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.76 Mb ( 360, 320) Each subspace H/S matrix 0.04 Mb ( 53, 53) Each matrix 0.45 Mb ( 186, 2, 80) 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 65.95394, renormalised to 66.00000 Starting wfc are 88 randomized atomic wfcs total cpu time spent up to now is 6.1 secs per-process dynamical memory: 64.2 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.24E-04, avg # of iterations = 2.0 total cpu time spent up to now is 14.2 secs total energy = -326.35375710 Ry Harris-Foulkes estimate = -326.68720011 Ry estimated scf accuracy < 0.44308611 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.71E-04, avg # of iterations = 5.0 total cpu time spent up to now is 19.7 secs total energy = -326.36950280 Ry Harris-Foulkes estimate = -326.79867070 Ry estimated scf accuracy < 0.99440831 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.71E-04, avg # of iterations = 3.3 total cpu time spent up to now is 24.5 secs total energy = -326.57097285 Ry Harris-Foulkes estimate = -326.57746938 Ry estimated scf accuracy < 0.01601919 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.43E-05, avg # of iterations = 6.7 total cpu time spent up to now is 30.3 secs total energy = -326.57425827 Ry Harris-Foulkes estimate = -326.57423747 Ry estimated scf accuracy < 0.00044447 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 6.73E-07, avg # of iterations = 7.5 total cpu time spent up to now is 36.5 secs total energy = -326.57434353 Ry Harris-Foulkes estimate = -326.57433721 Ry estimated scf accuracy < 0.00000656 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.94E-09, avg # of iterations = 2.1 total cpu time spent up to now is 41.2 secs total energy = -326.57434565 Ry Harris-Foulkes estimate = -326.57434516 Ry estimated scf accuracy < 0.00000025 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.84E-10, avg # of iterations = 2.5 total cpu time spent up to now is 45.8 secs total energy = -326.57434576 Ry Harris-Foulkes estimate = -326.57434573 Ry estimated scf accuracy < 0.00000002 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.74E-11, avg # of iterations = 2.6 total cpu time spent up to now is 50.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12627 PWs) bands (ev): -22.7100 -22.7100 -22.7081 -22.7081 -12.0423 -12.0423 -10.9599 -10.9599 -10.9440 -10.9440 -10.9440 -10.9440 -10.6506 -10.6506 -10.6506 -10.6506 -7.8428 -7.8428 -7.4214 -7.4214 -7.3980 -7.3980 -6.5564 -6.5564 -6.5564 -6.5564 -6.5250 -6.5250 -6.5250 -6.5250 -1.9139 -1.9139 -1.6810 -1.6810 -1.6810 -1.6810 0.2227 0.2227 0.2227 0.2227 0.4216 0.4216 1.3971 1.3971 1.4162 1.4162 1.4162 1.4162 1.4410 1.4410 1.4941 1.4941 1.4941 1.4941 1.7431 1.7431 1.9060 1.9060 1.9060 1.9060 2.2014 2.2014 2.4346 2.4346 2.4346 2.4346 4.9456 4.9456 5.4787 5.4787 5.4787 5.4787 6.9152 6.9152 8.1333 8.1333 8.4136 8.4136 8.4137 8.4137 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 ( 12590 PWs) bands (ev): -22.7097 -22.7097 -22.7083 -22.7083 -12.0056 -12.0056 -11.0297 -11.0297 -10.9270 -10.9270 -10.9169 -10.9169 -10.6849 -10.6849 -10.6844 -10.6844 -7.7767 -7.7767 -7.4087 -7.4087 -7.3905 -7.3905 -6.5462 -6.5462 -6.5359 -6.5359 -6.5233 -6.5233 -6.5139 -6.5139 -1.9481 -1.9481 -1.6561 -1.6561 -1.5426 -1.5426 0.2534 0.2534 0.3042 0.3042 0.5184 0.5184 1.0359 1.0359 1.1052 1.1052 1.1147 1.1147 1.3253 1.3253 1.4188 1.4188 1.5958 1.5958 1.7545 1.7545 1.9153 1.9153 1.9485 1.9485 2.2404 2.2404 2.2668 2.2668 2.2964 2.2964 4.9342 4.9342 5.6214 5.6214 5.8659 5.8659 7.4805 7.4805 8.5058 8.5058 8.7618 8.7618 8.7679 8.7679 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 ( 12662 PWs) bands (ev): -22.7090 -22.7090 -22.7090 -22.7090 -11.9634 -11.9634 -11.1130 -11.1130 -10.8896 -10.8896 -10.8786 -10.8786 -10.7299 -10.7299 -10.7294 -10.7294 -7.7143 -7.7143 -7.3927 -7.3927 -7.3843 -7.3843 -6.5294 -6.5294 -6.5283 -6.5283 -6.5108 -6.5108 -6.5065 -6.5065 -2.0477 -2.0477 -1.5317 -1.5317 -1.3729 -1.3729 0.3171 0.3171 0.3658 0.3658 0.6694 0.6694 0.7283 0.7283 0.9332 0.9332 0.9407 0.9407 1.0223 1.0223 1.0496 1.0496 1.7265 1.7265 1.7482 1.7482 1.9295 1.9295 2.0102 2.0102 2.0299 2.0299 2.1105 2.1105 2.5598 2.5598 4.6837 4.6837 5.9185 5.9185 6.2246 6.2246 8.3938 8.3938 8.5209 8.5209 9.2856 9.2856 9.2951 9.2951 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 ( 12590 PWs) bands (ev): -22.7097 -22.7097 -22.7083 -22.7083 -12.0056 -12.0056 -11.0297 -11.0297 -10.9270 -10.9270 -10.9169 -10.9169 -10.6849 -10.6849 -10.6844 -10.6844 -7.7767 -7.7767 -7.4087 -7.4087 -7.3905 -7.3905 -6.5462 -6.5462 -6.5359 -6.5359 -6.5233 -6.5233 -6.5139 -6.5139 -1.9481 -1.9481 -1.6561 -1.6561 -1.5426 -1.5426 0.2534 0.2534 0.3042 0.3042 0.5184 0.5184 1.0359 1.0359 1.1052 1.1052 1.1147 1.1147 1.3253 1.3253 1.4188 1.4188 1.5958 1.5958 1.7545 1.7545 1.9153 1.9153 1.9485 1.9485 2.2404 2.2404 2.2668 2.2668 2.2964 2.2964 4.9342 4.9342 5.6214 5.6214 5.8659 5.8659 7.4805 7.4805 8.5058 8.5058 8.7618 8.7618 8.7679 8.7679 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 ( 12615 PWs) bands (ev): -22.7096 -22.7096 -22.7084 -22.7084 -11.9943 -11.9943 -10.9739 -10.9739 -10.9576 -10.9576 -10.9516 -10.9516 -10.7427 -10.7427 -10.6479 -10.6479 -7.7541 -7.7541 -7.4058 -7.4058 -7.3865 -7.3865 -6.5396 -6.5396 -6.5343 -6.5343 -6.5198 -6.5198 -6.5114 -6.5114 -1.8697 -1.8697 -1.6395 -1.6395 -1.6037 -1.6037 0.1546 0.1546 0.3902 0.3902 0.5991 0.5991 0.8141 0.8141 1.0669 1.0669 1.3091 1.3091 1.3941 1.3941 1.4105 1.4105 1.5578 1.5578 1.6028 1.6028 1.7985 1.7985 1.8285 1.8285 2.0636 2.0636 2.3125 2.3125 2.4296 2.4296 5.1783 5.1783 5.6844 5.6844 5.7483 5.7483 7.6688 7.6688 8.7179 8.7179 8.8179 8.8179 9.0562 9.0564 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 ( 12591 PWs) bands (ev): -22.7092 -22.7092 -22.7088 -22.7088 -11.9526 -11.9526 -11.0598 -11.0598 -10.9336 -10.9336 -10.9218 -10.9218 -10.7747 -10.7747 -10.6805 -10.6805 -7.6930 -7.6930 -7.3914 -7.3914 -7.3773 -7.3773 -6.5248 -6.5248 -6.5181 -6.5181 -6.5138 -6.5138 -6.5040 -6.5040 -1.9036 -1.9036 -1.5907 -1.5907 -1.4507 -1.4507 0.1978 0.1978 0.3810 0.3810 0.6399 0.6399 0.7561 0.7561 0.9161 0.9161 1.0339 1.0339 1.1677 1.1677 1.3242 1.3242 1.5039 1.5039 1.5781 1.5781 1.7215 1.7215 1.8082 1.8082 1.8432 1.8432 2.1874 2.1874 2.7026 2.7026 5.1412 5.1412 5.8243 5.8243 6.0805 6.0805 8.5710 8.5710 9.0868 9.0868 9.2999 9.2999 9.6345 9.6346 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 ( 12588 PWs) bands (ev): -22.7093 -22.7093 -22.7087 -22.7087 -11.9657 -11.9657 -11.0610 -11.0610 -10.9600 -10.9600 -10.8839 -10.8839 -10.7295 -10.7295 -10.7043 -10.7043 -7.7140 -7.7140 -7.3947 -7.3947 -7.3818 -7.3818 -6.5302 -6.5302 -6.5194 -6.5194 -6.5181 -6.5181 -6.5076 -6.5076 -1.9249 -1.9249 -1.6479 -1.6479 -1.4254 -1.4254 0.2920 0.2920 0.3658 0.3658 0.6028 0.6028 0.7698 0.7698 0.8272 0.8272 1.1233 1.1233 1.2207 1.2207 1.3569 1.3569 1.4549 1.4549 1.6612 1.6612 1.7403 1.7403 1.9515 1.9515 2.0289 2.0289 2.1021 2.1021 2.5848 2.5848 5.0867 5.0867 5.6875 5.6875 6.1250 6.1250 8.2313 8.2313 8.9515 8.9515 9.1870 9.1870 9.3614 9.3614 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 ( 12662 PWs) bands (ev): -22.7090 -22.7090 -22.7090 -22.7090 -11.9634 -11.9634 -11.1130 -11.1130 -10.8896 -10.8896 -10.8786 -10.8786 -10.7299 -10.7299 -10.7294 -10.7294 -7.7143 -7.7143 -7.3927 -7.3927 -7.3843 -7.3843 -6.5294 -6.5294 -6.5283 -6.5283 -6.5108 -6.5108 -6.5065 -6.5065 -2.0477 -2.0477 -1.5317 -1.5317 -1.3729 -1.3729 0.3171 0.3171 0.3658 0.3658 0.6694 0.6694 0.7283 0.7283 0.9332 0.9332 0.9407 0.9407 1.0223 1.0223 1.0496 1.0496 1.7265 1.7265 1.7482 1.7482 1.9295 1.9295 2.0102 2.0102 2.0299 2.0299 2.1105 2.1105 2.5598 2.5598 4.6837 4.6837 5.9185 5.9185 6.2246 6.2246 8.3938 8.3938 8.5210 8.5210 9.2856 9.2857 9.2950 9.2951 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 ( 12591 PWs) bands (ev): -22.7092 -22.7092 -22.7088 -22.7088 -11.9526 -11.9526 -11.0598 -11.0598 -10.9336 -10.9336 -10.9218 -10.9218 -10.7747 -10.7747 -10.6805 -10.6805 -7.6930 -7.6930 -7.3914 -7.3914 -7.3773 -7.3773 -6.5248 -6.5248 -6.5181 -6.5181 -6.5138 -6.5138 -6.5040 -6.5040 -1.9036 -1.9036 -1.5907 -1.5907 -1.4507 -1.4507 0.1978 0.1978 0.3810 0.3810 0.6399 0.6399 0.7561 0.7561 0.9161 0.9161 1.0339 1.0339 1.1677 1.1677 1.3242 1.3242 1.5039 1.5039 1.5781 1.5781 1.7215 1.7215 1.8082 1.8082 1.8432 1.8432 2.1874 2.1874 2.7026 2.7026 5.1412 5.1412 5.8242 5.8242 6.0804 6.0804 8.5710 8.5710 9.0868 9.0868 9.2999 9.2999 9.6345 9.6345 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): -22.7093 -22.7093 -22.7086 -22.7086 -11.9414 -11.9414 -10.9735 -10.9735 -10.9591 -10.9591 -10.9576 -10.9576 -10.8656 -10.8656 -10.6452 -10.6452 -7.6704 -7.6704 -7.3902 -7.3902 -7.3712 -7.3712 -6.5227 -6.5227 -6.5147 -6.5147 -6.5118 -6.5118 -6.4971 -6.4971 -1.8135 -1.8135 -1.5952 -1.5952 -1.4681 -1.4681 0.0578 0.0578 0.1814 0.1814 0.7842 0.7842 0.9868 0.9868 1.0475 1.0475 1.0769 1.0769 1.2533 1.2533 1.2618 1.2618 1.3870 1.3870 1.3965 1.3965 1.5473 1.5473 1.5620 1.5620 1.7607 1.7607 2.3094 2.3094 2.8172 2.8172 5.3526 5.3526 5.8524 5.8524 5.9956 5.9956 8.9410 8.9410 9.0735 9.0735 9.6893 9.6894 9.9640 9.9641 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 ( 12591 PWs) bands (ev): -22.7092 -22.7092 -22.7088 -22.7088 -11.9526 -11.9526 -11.0598 -11.0598 -10.9336 -10.9336 -10.9218 -10.9218 -10.7747 -10.7747 -10.6805 -10.6805 -7.6930 -7.6930 -7.3914 -7.3914 -7.3773 -7.3773 -6.5248 -6.5248 -6.5181 -6.5181 -6.5138 -6.5138 -6.5040 -6.5040 -1.9036 -1.9036 -1.5907 -1.5907 -1.4507 -1.4507 0.1978 0.1978 0.3810 0.3810 0.6399 0.6399 0.7561 0.7561 0.9161 0.9161 1.0339 1.0339 1.1677 1.1677 1.3242 1.3242 1.5039 1.5039 1.5781 1.5781 1.7215 1.7215 1.8082 1.8082 1.8432 1.8432 2.1874 2.1874 2.7026 2.7026 5.1412 5.1412 5.8242 5.8242 6.0804 6.0804 8.5710 8.5710 9.0868 9.0868 9.2999 9.2999 9.6345 9.6348 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 ( 12588 PWs) bands (ev): -22.7093 -22.7093 -22.7087 -22.7087 -11.9657 -11.9657 -11.0610 -11.0610 -10.9600 -10.9600 -10.8839 -10.8839 -10.7294 -10.7294 -10.7043 -10.7043 -7.7140 -7.7140 -7.3947 -7.3947 -7.3818 -7.3818 -6.5302 -6.5302 -6.5194 -6.5194 -6.5181 -6.5181 -6.5076 -6.5076 -1.9249 -1.9249 -1.6479 -1.6479 -1.4254 -1.4254 0.2920 0.2920 0.3658 0.3658 0.6028 0.6028 0.7698 0.7698 0.8272 0.8272 1.1233 1.1233 1.2208 1.2208 1.3569 1.3569 1.4549 1.4549 1.6612 1.6612 1.7403 1.7403 1.9515 1.9515 2.0289 2.0289 2.1021 2.1021 2.5848 2.5848 5.0867 5.0867 5.6875 5.6875 6.1250 6.1250 8.2313 8.2313 8.9515 8.9515 9.1870 9.1870 9.3613 9.3614 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 ( 12568 PWs) bands (ev): -22.7090 -22.7090 -22.7090 -22.7090 -11.9389 -11.9389 -11.0275 -11.0275 -10.9677 -10.9677 -10.9580 -10.9580 -10.7490 -10.7490 -10.7002 -10.7002 -7.6736 -7.6736 -7.3872 -7.3872 -7.3726 -7.3726 -6.5160 -6.5160 -6.5151 -6.5151 -6.5102 -6.5102 -6.5047 -6.5047 -1.8227 -1.8227 -1.5839 -1.5839 -1.5068 -1.5068 0.2774 0.2774 0.3040 0.3040 0.5352 0.5352 0.7825 0.7825 1.0559 1.0559 1.0858 1.0858 1.1805 1.1805 1.3228 1.3228 1.3347 1.3347 1.4462 1.4462 1.6312 1.6312 1.6489 1.6489 1.9858 1.9858 2.0314 2.0314 2.8187 2.8187 5.3679 5.3679 5.8765 5.8765 5.9554 5.9554 9.3266 9.3266 9.3325 9.3325 9.4880 9.4880 9.6566 9.6567 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 3.8547 ev ! total energy = -326.57434577 Ry Harris-Foulkes estimate = -326.57434577 Ry estimated scf accuracy < 1.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -41.96090204 Ry hartree contribution = 45.80336827 Ry xc contribution = -107.52996252 Ry ewald contribution = -222.88684947 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file Rb2TeBr6.save init_run : 2.23s CPU 2.39s WALL ( 1 calls) electrons : 43.95s CPU 44.59s WALL ( 1 calls) Called by init_run: wfcinit : 1.73s CPU 1.80s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 37.36s CPU 37.84s WALL ( 9 calls) sum_band : 5.78s CPU 5.88s WALL ( 9 calls) v_of_rho : 0.10s CPU 0.09s WALL ( 9 calls) v_h : 0.00s CPU 0.01s WALL ( 9 calls) v_xc : 0.10s CPU 0.09s WALL ( 9 calls) newd : 0.66s CPU 0.69s WALL ( 9 calls) mix_rho : 0.05s CPU 0.05s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.09s WALL ( 247 calls) cegterg : 36.47s CPU 36.85s WALL ( 117 calls) Called by sum_band: sum_band:bec : 0.48s CPU 0.47s WALL ( 117 calls) addusdens : 0.52s CPU 0.53s WALL ( 9 calls) Called by *egterg: h_psi : 24.07s CPU 24.39s WALL ( 605 calls) s_psi : 0.96s CPU 0.96s WALL ( 605 calls) g_psi : 0.04s CPU 0.03s WALL ( 475 calls) cdiaghg : 9.43s CPU 9.51s WALL ( 579 calls) cegterg:over : 1.30s CPU 1.32s WALL ( 475 calls) cegterg:upda : 0.94s CPU 0.94s WALL ( 475 calls) cegterg:last : 0.31s CPU 0.32s WALL ( 117 calls) cdiaghg:chol : 0.34s CPU 0.40s WALL ( 579 calls) cdiaghg:inve : 0.24s CPU 0.27s WALL ( 579 calls) cdiaghg:para : 0.56s CPU 0.56s WALL ( 1158 calls) Called by h_psi: h_psi:vloc : 21.82s CPU 22.12s WALL ( 605 calls) h_psi:vnl : 2.20s CPU 2.22s WALL ( 605 calls) add_vuspsi : 1.03s CPU 1.07s WALL ( 605 calls) General routines calbec : 1.53s CPU 1.55s WALL ( 722 calls) fft : 0.21s CPU 0.22s WALL ( 273 calls) ffts : 0.02s CPU 0.03s WALL ( 72 calls) fftw : 24.66s CPU 24.96s WALL ( 120020 calls) interpolate : 0.09s CPU 0.09s WALL ( 72 calls) Parallel routines fft_scatter : 15.06s CPU 15.29s WALL ( 120365 calls) PWSCF : 51.13s CPU 54.34s WALL This run was terminated on: 4:22:38 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=