Program PWSCF v.5.4.0 starts on 10Apr2017 at 20:18:43 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 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 band group 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 87 47 13 3735 1477 219 Max 88 48 14 3738 1498 222 Sum 6307 3415 955 268967 107033 15847 bravais-lattice index = 14 lattice parameter (alat) = 18.7744 a.u. unit-cell volume = 3822.7848 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 90.00 number of Kohn-Sham states= 108 kinetic-energy cutoff = 35.0000 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)= 18.774428 celldm(2)= 1.000000 celldm(3)= 0.667036 celldm(4)= 0.000000 celldm(5)= 0.000000 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) = ( 0.000000 0.000000 0.667036 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.499170 ) PseudoPot. # 1 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. # 2 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 Te 6.00 127.60000 Te( 1.00) Rb 9.00 85.46780 Rb( 1.00) 12 Sym. Ops. (no 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 ) ( 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 = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 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) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 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) = ( -1 -1 0 ) ( 0 1 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) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,0,1] 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 [0,1,0] cryst. s( 8) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 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. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 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. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -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 [1,-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 [2,1,0] cryst. s(12) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 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_3h (-62m) there are 9 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' s_h 2S3 -2S3 3s_v -3C2' -s_h' -3s_v G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 1.73 -1.73 0.00 G_8 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.73 1.73 0.00 G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00 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'-3C2' 2 5 -6 -2 6 -5 180 deg rotation - cart. axis [1,0,0] 2S3 9 10 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -9 -10 inv. 60 deg rotation - cryst. axis [0,0,1] E 3s_v-3s_v 7 -7 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 8 -8 -12 -11 11 12 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 9 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3747925), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.7495850), wk = 0.0277778 k( 4) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3849002 0.3747925), wk = 0.3333333 k( 6) = ( 0.0000000 0.3849002 -0.7495850), wk = 0.1666667 k( 7) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.5773503 0.3747925), wk = 0.1111111 k( 9) = ( 0.3333333 0.5773503 -0.7495850), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3333333 0.2500000), wk = 0.3333333 k( 6) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.1666667 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.3333333 0.2500000), wk = 0.1111111 k( 9) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 Dense grid: 268967 G-vectors FFT dimensions: ( 100, 100, 72) Smooth grid: 107033 G-vectors FFT dimensions: ( 72, 72, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.63 Mb ( 384, 108) NL pseudopotentials 1.20 Mb ( 192, 408) Each V/rho on FFT grid 0.15 Mb ( 10000) Each G-vector array 0.03 Mb ( 3738) G-vector shells 0.01 Mb ( 1806) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.53 Mb ( 384, 432) Each subspace H/S matrix 0.08 Mb ( 72, 72) Each matrix 1.34 Mb ( 408, 2, 108) Arrays for rho mixing 1.22 Mb ( 10000, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 89.86160, renormalised to 90.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 6.7 secs per-process dynamical memory: 9.2 Mb Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.37E-04, avg # of iterations = 4.8 total cpu time spent up to now is 19.3 secs total energy = -527.05557502 Ry Harris-Foulkes estimate = -527.17785162 Ry estimated scf accuracy < 0.26596969 Ry iteration # 2 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-04, avg # of iterations = 3.1 total cpu time spent up to now is 25.5 secs total energy = -527.07533810 Ry Harris-Foulkes estimate = -527.13995569 Ry estimated scf accuracy < 0.11125515 Ry iteration # 3 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-04, avg # of iterations = 4.3 total cpu time spent up to now is 32.1 secs total energy = -527.11045098 Ry Harris-Foulkes estimate = -527.13723503 Ry estimated scf accuracy < 0.06435924 Ry iteration # 4 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.15E-05, avg # of iterations = 2.3 total cpu time spent up to now is 37.7 secs total energy = -527.11255878 Ry Harris-Foulkes estimate = -527.11652569 Ry estimated scf accuracy < 0.00993360 Ry iteration # 5 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-05, avg # of iterations = 5.9 total cpu time spent up to now is 45.2 secs total energy = -527.11509461 Ry Harris-Foulkes estimate = -527.12163408 Ry estimated scf accuracy < 0.04407853 Ry iteration # 6 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-05, avg # of iterations = 2.0 total cpu time spent up to now is 50.5 secs total energy = -527.11553793 Ry Harris-Foulkes estimate = -527.11639452 Ry estimated scf accuracy < 0.00331016 Ry iteration # 7 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.68E-06, avg # of iterations = 4.0 total cpu time spent up to now is 56.4 secs total energy = -527.11605592 Ry Harris-Foulkes estimate = -527.11669834 Ry estimated scf accuracy < 0.00427148 Ry iteration # 8 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.68E-06, avg # of iterations = 1.0 total cpu time spent up to now is 61.4 secs total energy = -527.11628460 Ry Harris-Foulkes estimate = -527.11628935 Ry estimated scf accuracy < 0.00003931 Ry iteration # 9 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.37E-08, avg # of iterations = 3.3 total cpu time spent up to now is 67.5 secs total energy = -527.11629338 Ry Harris-Foulkes estimate = -527.11629330 Ry estimated scf accuracy < 0.00000113 Ry iteration # 10 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-09, avg # of iterations = 3.1 total cpu time spent up to now is 74.1 secs total energy = -527.11629354 Ry Harris-Foulkes estimate = -527.11629364 Ry estimated scf accuracy < 0.00000106 Ry iteration # 11 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-09, avg # of iterations = 1.0 total cpu time spent up to now is 78.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13385 PWs) bands (ev): -23.5944 -23.5944 -23.5927 -23.5927 -23.5927 -23.5927 -23.5387 -23.5387 -23.5375 -23.5375 -23.5375 -23.5375 -8.7592 -8.7592 -8.4168 -8.4168 -8.3689 -8.3689 -8.3370 -8.3370 -8.2851 -8.2851 -8.2562 -8.2562 -8.0251 -8.0251 -7.8814 -7.8814 -7.7491 -7.7491 -7.5840 -7.5840 -7.4812 -7.4812 -7.4787 -7.4787 -7.4514 -7.4514 -7.4485 -7.4485 -7.4306 -7.4306 -7.4076 -7.4076 -7.3951 -7.3951 -7.3857 -7.3857 -7.3664 -7.3664 -7.1352 -7.1352 -6.9398 -6.9398 -5.7074 -5.7074 -5.3568 -5.3568 -5.3013 -5.3013 -0.6273 -0.6273 -0.2399 -0.2399 -0.1492 -0.1492 0.7345 0.7345 1.0521 1.0521 1.1345 1.1345 1.2297 1.2297 1.4434 1.4434 1.6923 1.6923 2.4371 2.4371 2.8763 2.8763 2.8918 2.8918 3.0771 3.0771 3.3188 3.3188 3.5717 3.5717 5.1138 5.1138 6.2582 6.2582 6.3356 6.3356 6.3788 6.3788 6.5820 6.5820 6.6054 6.6054 6.9002 6.9002 6.9294 6.9294 7.3230 7.3230 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 0.0182 0.0182 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 0.3748 ( 13368 PWs) bands (ev): -23.5939 -23.5939 -23.5926 -23.5926 -23.5926 -23.5926 -23.5392 -23.5392 -23.5375 -23.5375 -23.5375 -23.5375 -8.6953 -8.6953 -8.4065 -8.4065 -8.3556 -8.3556 -8.3380 -8.3362 -8.2917 -8.2903 -8.2776 -8.2776 -8.0229 -8.0229 -7.8639 -7.8639 -7.7119 -7.7119 -7.5842 -7.5842 -7.4897 -7.4897 -7.4809 -7.4809 -7.4753 -7.4716 -7.4489 -7.4452 -7.4153 -7.4111 -7.4072 -7.4072 -7.3957 -7.3957 -7.3881 -7.3846 -7.3246 -7.3246 -7.1334 -7.1334 -6.9797 -6.9797 -5.8156 -5.8156 -5.5317 -5.5317 -5.5241 -5.5241 -0.0615 -0.0615 0.3686 0.3686 0.4291 0.4291 0.8163 0.8163 1.1340 1.1340 1.2280 1.2369 1.3108 1.3108 1.5351 1.5414 1.7755 1.7771 2.2958 2.2958 2.6696 2.6696 2.7029 2.7182 2.8591 2.8591 3.0574 3.0667 3.2999 3.3031 4.8309 4.8309 5.1997 5.1997 5.4546 5.4546 5.5836 5.5836 6.6714 6.6714 6.7014 6.7042 6.8519 6.8519 6.9137 6.9140 7.2365 7.2365 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 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 0.0000-0.7496 ( 13440 PWs) bands (ev): -23.5934 -23.5934 -23.5926 -23.5926 -23.5926 -23.5926 -23.5397 -23.5397 -23.5376 -23.5376 -23.5376 -23.5376 -8.6139 -8.6139 -8.4109 -8.4109 -8.3398 -8.3398 -8.3369 -8.3369 -8.2973 -8.2973 -8.2972 -8.2972 -8.0199 -8.0199 -7.8547 -7.8547 -7.6712 -7.6712 -7.5939 -7.5939 -7.5286 -7.5286 -7.4642 -7.4642 -7.4456 -7.4456 -7.4447 -7.4447 -7.4383 -7.4383 -7.4167 -7.4167 -7.3888 -7.3888 -7.3885 -7.3885 -7.2303 -7.2303 -7.1205 -7.1205 -7.0601 -7.0601 -5.9092 -5.9092 -5.7501 -5.7501 -5.6881 -5.6881 0.7178 0.7178 0.9109 0.9109 1.2195 1.2195 1.2226 1.2226 1.2288 1.2288 1.3634 1.3634 1.4326 1.4326 1.6350 1.6350 1.9030 1.9030 2.1850 2.1850 2.4587 2.4587 2.5376 2.5376 2.6873 2.6873 2.7646 2.7646 3.0407 3.0407 3.5049 3.5049 3.9137 3.9137 4.1159 4.1159 6.1573 6.1573 6.3877 6.3877 7.2173 7.2173 7.2397 7.2397 7.2725 7.2725 7.3114 7.3114 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 0.7142 0.7142 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 0.3849-0.0000 ( 13366 PWs) bands (ev): -23.5940 -23.5940 -23.5929 -23.5929 -23.5928 -23.5928 -23.5388 -23.5388 -23.5375 -23.5375 -23.5375 -23.5375 -8.7413 -8.7413 -8.3968 -8.3943 -8.3643 -8.3605 -8.3438 -8.3403 -8.3129 -8.3097 -8.2996 -8.2976 -8.0169 -8.0168 -7.8562 -7.8554 -7.7974 -7.7972 -7.5665 -7.5619 -7.4965 -7.4951 -7.4854 -7.4812 -7.4758 -7.4728 -7.4596 -7.4545 -7.4479 -7.4415 -7.3995 -7.3969 -7.3831 -7.3823 -7.3750 -7.3713 -7.2631 -7.2510 -7.1566 -7.1434 -6.9831 -6.9802 -5.6947 -5.6947 -5.3472 -5.3472 -5.3193 -5.3193 -0.6254 -0.6254 -0.2309 -0.2302 -0.1755 -0.1746 0.6963 0.6975 0.9068 0.9126 1.1250 1.1326 1.3305 1.3320 1.5610 1.5686 1.6395 1.6456 2.4383 2.4383 2.8763 2.8803 2.9244 2.9314 3.0246 3.0275 3.3657 3.3669 3.5051 3.5062 5.6577 5.6591 6.0232 6.0316 6.2361 6.2577 6.2924 6.3019 6.4492 6.4519 6.7541 6.7547 6.8602 6.8681 6.9286 6.9324 7.1775 7.1882 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 0.7116 0.6949 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 0.3849 0.3748 ( 13358 PWs) bands (ev): -23.5936 -23.5936 -23.5928 -23.5928 -23.5927 -23.5927 -23.5391 -23.5391 -23.5376 -23.5376 -23.5375 -23.5375 -8.6845 -8.6835 -8.3885 -8.3858 -8.3581 -8.3525 -8.3475 -8.3407 -8.3172 -8.3117 -8.3050 -8.2996 -8.0152 -8.0139 -7.8274 -7.8224 -7.7606 -7.7427 -7.5929 -7.5815 -7.5112 -7.4978 -7.4944 -7.4856 -7.4748 -7.4706 -7.4512 -7.4505 -7.4338 -7.4221 -7.4117 -7.3980 -7.3912 -7.3832 -7.3749 -7.3716 -7.2449 -7.2265 -7.1570 -7.1393 -7.0149 -7.0095 -5.8134 -5.8127 -5.5346 -5.5331 -5.5296 -5.5278 -0.0630 -0.0628 0.3717 0.3757 0.4099 0.4131 0.8014 0.8016 1.0407 1.0439 1.2278 1.2326 1.3732 1.3865 1.6374 1.6429 1.7293 1.7350 2.2904 2.2947 2.6783 2.6950 2.7071 2.7116 2.7973 2.8035 3.1128 3.1198 3.2446 3.2499 4.8494 4.8540 5.3494 5.3524 5.4354 5.4365 5.9812 5.9823 6.3180 6.3205 6.5744 6.5815 6.8016 6.8131 7.0390 7.0489 7.4292 7.4476 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 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 0.3849-0.7496 ( 13344 PWs) bands (ev): -23.5932 -23.5932 -23.5927 -23.5927 -23.5926 -23.5926 -23.5395 -23.5395 -23.5377 -23.5377 -23.5376 -23.5376 -8.6151 -8.6150 -8.3900 -8.3896 -8.3481 -8.3462 -8.3440 -8.3400 -8.3258 -8.3143 -8.3085 -8.3042 -8.0091 -8.0085 -7.7962 -7.7914 -7.7038 -7.7004 -7.6201 -7.6188 -7.5233 -7.5230 -7.4888 -7.4883 -7.4555 -7.4527 -7.4420 -7.4307 -7.4246 -7.4167 -7.4084 -7.4078 -7.3990 -7.3901 -7.3854 -7.3839 -7.2091 -7.1917 -7.1417 -7.1299 -7.0618 -7.0615 -5.9173 -5.9173 -5.7391 -5.7390 -5.7036 -5.7035 0.7203 0.7204 0.9214 0.9216 1.2159 1.2182 1.2232 1.2253 1.2560 1.2596 1.3619 1.3673 1.3742 1.3757 1.7057 1.7065 1.8645 1.8649 2.1854 2.1931 2.4729 2.4810 2.5026 2.5090 2.5794 2.5949 2.8547 2.8604 2.9982 3.0000 3.5296 3.5298 3.9836 3.9838 4.0877 4.0877 6.5756 6.5769 6.7448 6.7463 6.9896 7.0009 7.0081 7.0144 7.2377 7.2494 7.2864 7.2898 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 0.2892 0.2865 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 0.5774-0.0000 ( 13368 PWs) bands (ev): -23.5938 -23.5938 -23.5930 -23.5930 -23.5929 -23.5929 -23.5388 -23.5388 -23.5375 -23.5375 -23.5375 -23.5375 -8.7310 -8.7310 -8.3796 -8.3796 -8.3642 -8.3642 -8.3337 -8.3337 -8.3336 -8.3336 -8.3226 -8.3226 -8.0130 -8.0130 -7.8336 -7.8336 -7.8239 -7.8239 -7.5476 -7.5476 -7.4999 -7.4999 -7.4954 -7.4954 -7.4802 -7.4802 -7.4679 -7.4679 -7.4537 -7.4537 -7.3864 -7.3864 -7.3808 -7.3808 -7.3739 -7.3739 -7.1752 -7.1752 -7.1682 -7.1682 -7.0191 -7.0191 -5.6878 -5.6878 -5.3356 -5.3356 -5.3356 -5.3356 -0.6254 -0.6254 -0.2077 -0.2077 -0.2058 -0.2058 0.6928 0.6928 0.9030 0.9030 1.0273 1.0273 1.3970 1.3970 1.6122 1.6122 1.6431 1.6431 2.4389 2.4389 2.8830 2.8830 2.9630 2.9630 2.9808 2.9808 3.4305 3.4305 3.4315 3.4315 5.9427 5.9427 6.1137 6.1137 6.1230 6.1230 6.2753 6.2753 6.5987 6.5987 6.6461 6.6461 6.6663 6.6663 6.9293 6.9293 6.9324 6.9324 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 0.9983 0.9983 0.9982 0.9982 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 0.5774 0.3748 ( 13347 PWs) bands (ev): -23.5934 -23.5934 -23.5928 -23.5928 -23.5928 -23.5928 -23.5391 -23.5391 -23.5376 -23.5376 -23.5376 -23.5376 -8.6777 -8.6777 -8.3712 -8.3712 -8.3679 -8.3460 -8.3423 -8.3423 -8.3401 -8.3244 -8.3189 -8.3189 -8.0105 -8.0105 -7.7953 -7.7895 -7.7895 -7.7688 -7.5907 -7.5907 -7.5093 -7.5004 -7.5004 -7.4826 -7.4715 -7.4715 -7.4619 -7.4520 -7.4520 -7.4444 -7.3926 -7.3896 -7.3896 -7.3859 -7.3696 -7.3696 -7.1724 -7.1724 -7.1689 -7.1613 -7.0398 -7.0398 -5.8116 -5.8116 -5.5350 -5.5331 -5.5331 -5.5309 -0.0640 -0.0640 0.3864 0.3871 0.3871 0.3969 0.8024 0.8024 1.0447 1.0490 1.1470 1.1470 1.4294 1.4425 1.6785 1.6785 1.7286 1.7286 2.2931 2.2931 2.6839 2.7026 2.7257 2.7257 2.7526 2.7662 3.1660 3.1660 3.1970 3.1970 4.8559 4.8559 5.4037 5.4062 5.4062 5.4105 6.2707 6.2707 6.3669 6.3771 6.3809 6.3809 6.9862 6.9915 6.9915 7.0119 7.0403 7.0403 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 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 0.5774-0.7496 ( 13338 PWs) bands (ev): -23.5930 -23.5930 -23.5927 -23.5927 -23.5927 -23.5927 -23.5394 -23.5394 -23.5377 -23.5377 -23.5377 -23.5377 -8.6157 -8.6157 -8.3724 -8.3724 -8.3561 -8.3561 -8.3375 -8.3375 -8.3260 -8.3260 -8.3249 -8.3249 -8.0032 -8.0032 -7.7364 -7.7364 -7.7331 -7.7331 -7.6419 -7.6419 -7.5182 -7.5182 -7.5023 -7.5023 -7.4376 -7.4376 -7.4367 -7.4367 -7.4366 -7.4366 -7.3987 -7.3987 -7.3973 -7.3973 -7.3841 -7.3841 -7.1673 -7.1673 -7.1600 -7.1600 -7.0621 -7.0621 -5.9214 -5.9214 -5.7226 -5.7226 -5.7223 -5.7223 0.7215 0.7215 0.9268 0.9268 1.2161 1.2161 1.2217 1.2217 1.2961 1.2961 1.3227 1.3227 1.3767 1.3767 1.7316 1.7316 1.8415 1.8415 2.2004 2.2004 2.4688 2.4688 2.4870 2.4870 2.5764 2.5764 2.8869 2.8869 2.9827 2.9827 3.5396 3.5396 4.0441 4.0441 4.0448 4.0448 6.8442 6.8442 6.9079 6.9079 6.9099 6.9099 6.9825 6.9825 6.9878 6.9878 7.0601 7.0601 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 0.1640 0.1640 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 3.5174 ev ! total energy = -527.11629360 Ry Harris-Foulkes estimate = -527.11629360 Ry estimated scf accuracy < 7.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -112.54400628 Ry hartree contribution = 83.37420028 Ry xc contribution = -215.90706074 Ry ewald contribution = -282.03893338 Ry smearing contrib. (-TS) = -0.00049349 Ry convergence has been achieved in 11 iterations Writing output data file RbTe.save init_run : 6.85s CPU 3.87s WALL ( 1 calls) electrons : 116.94s CPU 72.33s WALL ( 1 calls) Called by init_run: wfcinit : 4.63s CPU 2.50s WALL ( 1 calls) potinit : 0.30s CPU 0.16s WALL ( 1 calls) Called by electrons: c_bands : 86.04s CPU 55.73s WALL ( 12 calls) sum_band : 22.15s CPU 11.94s WALL ( 12 calls) v_of_rho : 0.43s CPU 0.23s WALL ( 12 calls) v_h : 0.00s CPU 0.01s WALL ( 12 calls) v_xc : 0.43s CPU 0.22s WALL ( 12 calls) newd : 8.26s CPU 4.37s WALL ( 12 calls) mix_rho : 0.33s CPU 0.17s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.34s CPU 0.16s WALL ( 225 calls) cegterg : 80.79s CPU 52.97s WALL ( 108 calls) Called by sum_band: sum_band:bec : 5.02s CPU 2.56s WALL ( 108 calls) addusdens : 2.51s CPU 1.60s WALL ( 12 calls) Called by *egterg: h_psi : 59.27s CPU 35.34s WALL ( 473 calls) s_psi : 6.59s CPU 4.16s WALL ( 473 calls) g_psi : 0.08s CPU 0.04s WALL ( 356 calls) cdiaghg : 11.90s CPU 10.52s WALL ( 455 calls) cegterg:over : 1.90s CPU 1.72s WALL ( 356 calls) cegterg:upda : 2.10s CPU 1.44s WALL ( 356 calls) cegterg:last : 0.46s CPU 0.48s WALL ( 108 calls) cdiaghg:chol : 0.56s CPU 0.51s WALL ( 455 calls) cdiaghg:inve : 0.29s CPU 0.31s WALL ( 455 calls) cdiaghg:para : 0.75s CPU 0.67s WALL ( 910 calls) Called by h_psi: h_psi:vloc : 46.35s CPU 27.44s WALL ( 473 calls) h_psi:vnl : 12.85s CPU 7.83s WALL ( 473 calls) add_vuspsi : 7.45s CPU 4.50s WALL ( 473 calls) General routines calbec : 8.24s CPU 4.77s WALL ( 581 calls) fft : 0.95s CPU 0.52s WALL ( 366 calls) ffts : 0.15s CPU 0.08s WALL ( 96 calls) fftw : 54.19s CPU 31.61s WALL ( 139312 calls) interpolate : 0.29s CPU 0.16s WALL ( 96 calls) Parallel routines fft_scatter : 35.90s CPU 21.23s WALL ( 139774 calls) PWSCF : 2m 8.54s CPU 1m22.50s WALL This run was terminated on: 20:20: 6 10Apr2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=