Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 9:39:24 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 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 46 33 9 1764 1053 156 Max 47 34 10 1768 1066 162 Sum 3331 2383 673 127149 76321 11311 bravais-lattice index = 14 lattice parameter (alat) = 13.6737 a.u. unit-cell volume = 1807.7794 (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 = 46.0000 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)= 13.673724 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 Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca 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 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 Cl 7.00 35.45300 Cl( 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: 127149 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 76321 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.33 Mb ( 272, 80) NL pseudopotentials 0.64 Mb ( 136, 306) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1766) G-vector shells 0.00 Mb ( 652) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.33 Mb ( 272, 320) Each subspace H/S matrix 0.04 Mb ( 53, 53) Each matrix 0.75 Mb ( 306, 2, 80) Arrays for rho mixing 0.63 Mb ( 5184, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 65.95404, renormalised to 66.00000 Starting wfc are 88 randomized atomic wfcs total cpu time spent up to now is 5.6 secs per-process dynamical memory: 60.3 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.33E-04, avg # of iterations = 3.0 total cpu time spent up to now is 13.8 secs total energy = -355.10750733 Ry Harris-Foulkes estimate = -355.53153327 Ry estimated scf accuracy < 0.56495991 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.56E-04, avg # of iterations = 5.1 total cpu time spent up to now is 19.1 secs total energy = -355.17184668 Ry Harris-Foulkes estimate = -355.61247815 Ry estimated scf accuracy < 0.95988293 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.56E-04, avg # of iterations = 3.3 total cpu time spent up to now is 23.4 secs total energy = -355.37704011 Ry Harris-Foulkes estimate = -355.38278963 Ry estimated scf accuracy < 0.01421133 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-05, avg # of iterations = 7.5 total cpu time spent up to now is 29.4 secs total energy = -355.38022120 Ry Harris-Foulkes estimate = -355.38014552 Ry estimated scf accuracy < 0.00039625 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-07, avg # of iterations = 5.5 total cpu time spent up to now is 34.6 secs total energy = -355.38030524 Ry Harris-Foulkes estimate = -355.38029935 Ry estimated scf accuracy < 0.00001318 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-08, avg # of iterations = 2.0 total cpu time spent up to now is 38.6 secs total energy = -355.38030764 Ry Harris-Foulkes estimate = -355.38030750 Ry estimated scf accuracy < 0.00000068 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-09, avg # of iterations = 3.0 total cpu time spent up to now is 43.2 secs total energy = -355.38030790 Ry Harris-Foulkes estimate = -355.38030796 Ry estimated scf accuracy < 0.00000015 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.27E-10, avg # of iterations = 2.0 total cpu time spent up to now is 47.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9505 PWs) bands (ev): -22.4162 -22.4162 -22.4120 -22.4120 -12.6433 -12.6433 -11.3210 -11.3210 -11.2960 -11.2960 -11.2960 -11.2960 -10.9241 -10.9241 -10.9241 -10.9241 -7.6036 -7.6036 -7.1509 -7.1509 -7.1105 -7.1105 -6.2934 -6.2934 -6.2934 -6.2934 -6.2409 -6.2409 -6.2409 -6.2409 -2.2790 -2.2790 -1.9811 -1.9811 -1.9811 -1.9811 0.0017 0.0017 0.0017 0.0017 0.0164 0.0164 0.8606 0.8606 0.8606 0.8606 1.1182 1.1182 1.1182 1.1182 1.1786 1.1786 1.2010 1.2010 1.3539 1.3539 1.3539 1.3539 1.7447 1.7447 1.8345 1.8345 1.8345 1.8345 1.8978 1.8978 5.4944 5.4944 6.1063 6.1063 6.1063 6.1063 7.4877 7.4877 8.8477 8.8477 8.8477 8.8477 8.9479 8.9479 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 ( 9549 PWs) bands (ev): -22.4155 -22.4155 -22.4126 -22.4126 -12.6154 -12.6154 -11.3771 -11.3771 -11.2879 -11.2879 -11.2725 -11.2725 -10.9560 -10.9560 -10.9556 -10.9556 -7.5331 -7.5331 -7.1306 -7.1306 -7.0992 -7.0992 -6.2767 -6.2767 -6.2605 -6.2605 -6.2385 -6.2385 -6.2234 -6.2234 -2.2956 -2.2956 -1.9784 -1.9784 -1.8564 -1.8564 -0.0136 -0.0136 0.0831 0.0831 0.1076 0.1076 0.6481 0.6481 0.6551 0.6551 0.8480 0.8480 0.9462 0.9462 0.9777 0.9777 1.2188 1.2188 1.2891 1.2891 1.3673 1.3673 1.6168 1.6168 1.6826 1.6826 1.7195 1.7195 2.3263 2.3263 5.5377 5.5377 6.2020 6.2020 6.4454 6.4454 8.0324 8.0324 9.2157 9.2157 9.2188 9.2188 9.2551 9.2551 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 ( 9558 PWs) bands (ev): -22.4140 -22.4140 -22.4140 -22.4140 -12.5847 -12.5847 -11.4486 -11.4486 -11.2602 -11.2602 -11.2433 -11.2433 -10.9931 -10.9931 -10.9928 -10.9928 -7.4665 -7.4665 -7.1039 -7.1039 -7.0919 -7.0919 -6.2496 -6.2496 -6.2464 -6.2464 -6.2200 -6.2200 -6.2117 -6.2117 -2.3793 -2.3793 -1.8817 -1.8817 -1.7072 -1.7072 0.0068 0.0068 0.1586 0.1586 0.2138 0.2138 0.5007 0.5007 0.5049 0.5049 0.5205 0.5205 0.6739 0.6739 0.6883 0.6883 1.3222 1.3222 1.3717 1.3717 1.3998 1.3998 1.4759 1.4759 1.5484 1.5484 1.5555 1.5555 2.6691 2.6691 5.4022 5.4022 6.4329 6.4329 6.7767 6.7767 8.9421 8.9421 9.1219 9.1219 9.7663 9.7663 9.7767 9.7768 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 ( 9549 PWs) bands (ev): -22.4155 -22.4155 -22.4126 -22.4126 -12.6154 -12.6154 -11.3771 -11.3771 -11.2879 -11.2879 -11.2725 -11.2725 -10.9560 -10.9560 -10.9556 -10.9556 -7.5331 -7.5331 -7.1306 -7.1306 -7.0992 -7.0992 -6.2767 -6.2767 -6.2605 -6.2605 -6.2385 -6.2385 -6.2234 -6.2234 -2.2956 -2.2956 -1.9784 -1.9784 -1.8564 -1.8564 -0.0136 -0.0136 0.0831 0.0831 0.1076 0.1076 0.6481 0.6481 0.6551 0.6551 0.8480 0.8480 0.9462 0.9462 0.9777 0.9777 1.2188 1.2188 1.2891 1.2891 1.3673 1.3673 1.6168 1.6168 1.6826 1.6826 1.7195 1.7195 2.3263 2.3263 5.5377 5.5377 6.2020 6.2020 6.4454 6.4454 8.0324 8.0324 9.2157 9.2158 9.2188 9.2189 9.2550 9.2551 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 ( 9493 PWs) bands (ev): -22.4154 -22.4154 -22.4126 -22.4126 -12.6066 -12.6066 -11.3318 -11.3318 -11.3086 -11.3086 -11.3053 -11.3053 -11.0113 -11.0113 -10.9209 -10.9209 -7.5094 -7.5094 -7.1260 -7.1260 -7.0930 -7.0930 -6.2673 -6.2673 -6.2568 -6.2568 -6.2317 -6.2317 -6.2204 -6.2204 -2.2352 -2.2352 -1.9454 -1.9454 -1.9193 -1.9193 -0.1224 -0.1224 0.1720 0.1720 0.1957 0.1957 0.3839 0.3839 0.8526 0.8526 0.8553 0.8553 1.0019 1.0019 1.0221 1.0221 1.0710 1.0710 1.1947 1.1947 1.2698 1.2698 1.4784 1.4784 1.5271 1.5271 1.8050 1.8050 2.4599 2.4599 5.6968 5.6968 6.3022 6.3022 6.3662 6.3662 8.2146 8.2146 9.3025 9.3025 9.4359 9.4359 9.4966 9.4967 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 ( 9531 PWs) bands (ev): -22.4144 -22.4144 -22.4135 -22.4135 -12.5763 -12.5763 -11.3982 -11.3982 -11.2963 -11.2963 -11.2801 -11.2801 -11.0402 -11.0402 -10.9514 -10.9514 -7.4449 -7.4449 -7.1026 -7.1026 -7.0803 -7.0803 -6.2429 -6.2429 -6.2295 -6.2295 -6.2239 -6.2239 -6.2086 -6.2086 -2.2528 -2.2528 -1.9226 -1.9226 -1.7837 -1.7837 -0.1011 -0.1011 0.1419 0.1419 0.2625 0.2625 0.3367 0.3367 0.6016 0.6016 0.6392 0.6392 0.7895 0.7895 0.9329 0.9329 1.1257 1.1257 1.1882 1.1882 1.2585 1.2585 1.2873 1.2873 1.3719 1.3719 1.6796 1.6796 2.7881 2.7881 5.7266 5.7266 6.4122 6.4122 6.6796 6.6796 9.0981 9.0981 9.6820 9.6820 9.8651 9.8651 10.0317 10.0317 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 ( 9523 PWs) bands (ev): -22.4147 -22.4147 -22.4133 -22.4133 -12.5859 -12.5859 -11.3993 -11.3993 -11.3169 -11.3169 -11.2508 -11.2508 -10.9928 -10.9928 -10.9772 -10.9772 -7.4670 -7.4670 -7.1080 -7.1080 -7.0869 -7.0869 -6.2507 -6.2507 -6.2334 -6.2334 -6.2308 -6.2308 -6.2137 -6.2137 -2.2722 -2.2722 -1.9715 -1.9715 -1.7609 -1.7609 0.0009 0.0009 0.1223 0.1223 0.2091 0.2091 0.3755 0.3755 0.4903 0.4903 0.7056 0.7056 0.8891 0.8891 0.9673 0.9673 1.0840 1.0840 1.1541 1.1541 1.3638 1.3638 1.4289 1.4289 1.5319 1.5319 1.5914 1.5914 2.6786 2.6786 5.6671 5.6671 6.3058 6.3058 6.6810 6.6810 8.7743 8.7743 9.5645 9.5645 9.6599 9.6599 9.8422 9.8422 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 ( 9558 PWs) bands (ev): -22.4140 -22.4140 -22.4140 -22.4140 -12.5847 -12.5847 -11.4486 -11.4486 -11.2602 -11.2602 -11.2433 -11.2433 -10.9931 -10.9931 -10.9928 -10.9928 -7.4665 -7.4665 -7.1039 -7.1039 -7.0919 -7.0919 -6.2496 -6.2496 -6.2464 -6.2464 -6.2200 -6.2200 -6.2117 -6.2117 -2.3793 -2.3793 -1.8817 -1.8817 -1.7072 -1.7072 0.0068 0.0068 0.1586 0.1586 0.2138 0.2138 0.5007 0.5007 0.5049 0.5049 0.5205 0.5205 0.6739 0.6739 0.6883 0.6883 1.3222 1.3222 1.3717 1.3717 1.3998 1.3998 1.4759 1.4759 1.5484 1.5484 1.5555 1.5555 2.6691 2.6691 5.4022 5.4022 6.4329 6.4329 6.7767 6.7767 8.9421 8.9421 9.1219 9.1219 9.7663 9.7663 9.7768 9.7768 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 ( 9531 PWs) bands (ev): -22.4144 -22.4144 -22.4135 -22.4135 -12.5763 -12.5763 -11.3982 -11.3982 -11.2963 -11.2963 -11.2801 -11.2801 -11.0402 -11.0402 -10.9514 -10.9514 -7.4449 -7.4449 -7.1026 -7.1026 -7.0803 -7.0803 -6.2429 -6.2429 -6.2295 -6.2295 -6.2239 -6.2239 -6.2086 -6.2086 -2.2528 -2.2528 -1.9226 -1.9226 -1.7837 -1.7837 -0.1011 -0.1011 0.1419 0.1419 0.2625 0.2625 0.3367 0.3367 0.6016 0.6016 0.6392 0.6392 0.7895 0.7895 0.9329 0.9329 1.1257 1.1257 1.1882 1.1882 1.2585 1.2585 1.2873 1.2873 1.3719 1.3719 1.6796 1.6796 2.7881 2.7881 5.7266 5.7266 6.4122 6.4122 6.6796 6.6796 9.0981 9.0981 9.6820 9.6820 9.8651 9.8651 10.0317 10.0317 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 ( 9528 PWs) bands (ev): -22.4146 -22.4146 -22.4132 -22.4132 -12.5678 -12.5678 -11.3371 -11.3371 -11.3145 -11.3145 -11.3110 -11.3110 -11.1144 -11.1144 -10.9177 -10.9177 -7.4211 -7.4211 -7.1010 -7.1010 -7.0707 -7.0707 -6.2412 -6.2412 -6.2226 -6.2226 -6.2192 -6.2192 -6.1987 -6.1987 -2.1822 -2.1822 -1.9076 -1.9076 -1.8116 -1.8116 -0.2482 -0.2482 -0.0655 -0.0655 0.5115 0.5115 0.5264 0.5264 0.5436 0.5436 0.8242 0.8242 0.8507 0.8507 0.8704 0.8704 0.9430 0.9430 1.0729 1.0729 1.1272 1.1272 1.1472 1.1472 1.2093 1.2093 1.7947 1.7947 2.8884 2.8884 5.8781 5.8781 6.4781 6.4781 6.6558 6.6558 9.3164 9.3164 9.8115 9.8115 10.3584 10.3585 10.5823 10.5824 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 ( 9531 PWs) bands (ev): -22.4144 -22.4144 -22.4135 -22.4135 -12.5763 -12.5763 -11.3982 -11.3982 -11.2963 -11.2963 -11.2801 -11.2801 -11.0402 -11.0402 -10.9514 -10.9514 -7.4449 -7.4449 -7.1026 -7.1026 -7.0803 -7.0803 -6.2429 -6.2429 -6.2295 -6.2295 -6.2239 -6.2239 -6.2086 -6.2086 -2.2528 -2.2528 -1.9226 -1.9226 -1.7837 -1.7837 -0.1011 -0.1011 0.1419 0.1419 0.2625 0.2625 0.3367 0.3367 0.6016 0.6016 0.6392 0.6392 0.7895 0.7895 0.9329 0.9329 1.1257 1.1257 1.1882 1.1882 1.2585 1.2585 1.2873 1.2873 1.3719 1.3719 1.6796 1.6796 2.7881 2.7881 5.7266 5.7266 6.4122 6.4122 6.6796 6.6796 9.0981 9.0981 9.6820 9.6820 9.8651 9.8651 10.0317 10.0317 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 ( 9523 PWs) bands (ev): -22.4147 -22.4147 -22.4133 -22.4133 -12.5859 -12.5859 -11.3993 -11.3993 -11.3169 -11.3169 -11.2508 -11.2508 -10.9928 -10.9928 -10.9772 -10.9772 -7.4670 -7.4670 -7.1080 -7.1080 -7.0869 -7.0869 -6.2507 -6.2507 -6.2334 -6.2334 -6.2308 -6.2308 -6.2137 -6.2137 -2.2722 -2.2722 -1.9715 -1.9715 -1.7609 -1.7609 0.0009 0.0009 0.1223 0.1223 0.2091 0.2091 0.3755 0.3755 0.4903 0.4903 0.7056 0.7056 0.8891 0.8891 0.9673 0.9673 1.0840 1.0840 1.1541 1.1541 1.3638 1.3638 1.4289 1.4289 1.5319 1.5319 1.5914 1.5914 2.6786 2.6786 5.6671 5.6671 6.3058 6.3058 6.6810 6.6810 8.7743 8.7743 9.5645 9.5645 9.6599 9.6599 9.8422 9.8422 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 ( 9540 PWs) bands (ev): -22.4139 -22.4139 -22.4139 -22.4139 -12.5664 -12.5664 -11.3620 -11.3620 -11.3252 -11.3252 -11.3119 -11.3119 -11.0295 -11.0295 -10.9666 -10.9666 -7.4250 -7.4250 -7.0958 -7.0958 -7.0736 -7.0736 -6.2281 -6.2281 -6.2251 -6.2251 -6.2190 -6.2190 -6.2093 -6.2093 -2.1878 -2.1878 -1.9003 -1.9003 -1.8430 -1.8430 -0.0111 -0.0111 0.0066 0.0066 0.1874 0.1874 0.4303 0.4303 0.5340 0.5340 0.7928 0.7928 0.8240 0.8240 0.9656 0.9656 1.0091 1.0091 1.0815 1.0815 1.1173 1.1173 1.1237 1.1237 1.5216 1.5216 1.5409 1.5409 2.8968 2.8968 5.8773 5.8773 6.4989 6.4989 6.6068 6.6068 9.7865 9.7865 9.7906 9.7907 10.1132 10.1132 10.3519 10.3519 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 4.4122 ev ! total energy = -355.38030794 Ry Harris-Foulkes estimate = -355.38030795 Ry estimated scf accuracy < 8.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -56.43684040 Ry hartree contribution = 54.50815686 Ry xc contribution = -120.46886350 Ry ewald contribution = -232.98276090 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file Rb2TeCl6.save init_run : 1.59s CPU 1.94s WALL ( 1 calls) electrons : 41.13s CPU 41.62s WALL ( 1 calls) Called by init_run: wfcinit : 1.20s CPU 1.23s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 34.16s CPU 34.52s WALL ( 9 calls) sum_band : 5.76s CPU 5.86s WALL ( 9 calls) v_of_rho : 0.04s CPU 0.05s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.04s CPU 0.04s WALL ( 9 calls) newd : 1.22s CPU 1.24s WALL ( 9 calls) mix_rho : 0.02s CPU 0.03s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.10s WALL ( 247 calls) cegterg : 32.68s CPU 33.05s WALL ( 117 calls) Called by sum_band: sum_band:bec : 1.19s CPU 1.20s WALL ( 117 calls) addusdens : 0.61s CPU 0.62s WALL ( 9 calls) Called by *egterg: h_psi : 20.86s CPU 21.10s WALL ( 604 calls) s_psi : 1.57s CPU 1.64s WALL ( 604 calls) g_psi : 0.02s CPU 0.03s WALL ( 474 calls) cdiaghg : 8.66s CPU 8.65s WALL ( 578 calls) cegterg:over : 1.06s CPU 1.07s WALL ( 474 calls) cegterg:upda : 0.68s CPU 0.72s WALL ( 474 calls) cegterg:last : 0.21s CPU 0.25s WALL ( 117 calls) cdiaghg:chol : 0.32s CPU 0.39s WALL ( 578 calls) cdiaghg:inve : 0.26s CPU 0.26s WALL ( 578 calls) cdiaghg:para : 0.46s CPU 0.50s WALL ( 1156 calls) Called by h_psi: h_psi:vloc : 17.30s CPU 17.56s WALL ( 604 calls) h_psi:vnl : 3.54s CPU 3.50s WALL ( 604 calls) add_vuspsi : 1.89s CPU 1.92s WALL ( 604 calls) General routines calbec : 2.28s CPU 2.15s WALL ( 721 calls) fft : 0.09s CPU 0.11s WALL ( 273 calls) ffts : 0.02s CPU 0.02s WALL ( 72 calls) fftw : 19.60s CPU 20.08s WALL ( 119376 calls) interpolate : 0.05s CPU 0.05s WALL ( 72 calls) Parallel routines fft_scatter : 12.52s CPU 12.87s WALL ( 119721 calls) PWSCF : 47.47s CPU 50.46s WALL This run was terminated on: 9:40:14 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=