Program PWSCF v.5.1.1 starts on 19Jul2015 at 16:42:14 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 47 25 7 1509 589 93 Max 49 26 8 1511 607 98 Sum 2299 1237 361 72497 28811 4573 bravais-lattice index = 14 lattice parameter (alat) = 11.3447 a.u. unit-cell volume = 1032.4276 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 24.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 35.0000 Ry charge density cutoff = 259.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.344661 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 Te read from file: /home/autes/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: /home/autes/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., 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 3s_v -3s_v i -i 2S6 -2S6 3C2' -3C2' 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 3s_v -3s_v i -i 2S6 -2S6 3C2' -3C2' 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: E 1 3C2' 2 5 -6 2C3 3 4 3C2' 6 -5 -2 i 7 3s_v 8 11 -12 2S6 9 10 3s_v 12 -11 -8 -E -1 -2C3 -3 -4 -i -7 -2S6 -9 -10 Cartesian axes number of k points= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2449490), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4898979), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0816497), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.1632993), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.4082483), wk = 0.0480000 k( 7) = ( 0.0000000 0.2309401 -0.5715476), wk = 0.0480000 k( 8) = ( 0.0000000 0.2309401 -0.3265986), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 -0.1632993), wk = 0.0480000 k( 10) = ( 0.0000000 0.4618802 0.0816497), wk = 0.0480000 k( 11) = ( 0.0000000 0.4618802 0.3265986), wk = 0.0480000 k( 12) = ( 0.0000000 0.4618802 -0.6531973), wk = 0.0480000 k( 13) = ( 0.0000000 0.4618802 -0.4082483), wk = 0.0480000 k( 14) = ( 0.2000000 0.3464102 -0.2449490), wk = 0.0960000 k( 15) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.3464102 -0.7348469), wk = 0.0960000 k( 17) = ( 0.2000000 -0.5773503 0.0816497), wk = 0.0960000 k( 18) = ( 0.2000000 -0.5773503 0.5715476), wk = 0.0960000 k( 19) = ( 0.2000000 -0.5773503 -0.4082483), wk = 0.0480000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0480000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0480000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0480000 k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0480000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0480000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0480000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0960000 k( 17) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0960000 k( 18) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0960000 k( 19) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0480000 Dense grid: 72497 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 28811 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 154, 32) NL pseudopotentials 0.12 Mb ( 77, 102) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1510) G-vector shells 0.00 Mb ( 450) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.30 Mb ( 154, 128) Each subspace H/S matrix 0.25 Mb ( 128, 128) Each matrix 0.10 Mb ( 102, 2, 32) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 23.95408, renormalised to 24.00000 Starting wfc are 40 randomized atomic wfcs total cpu time spent up to now is 38.5 secs per-process dynamical memory: 35.6 Mb Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.52E-04, avg # of iterations = 1.8 total cpu time spent up to now is 45.8 secs total energy = -147.12844450 Ry Harris-Foulkes estimate = -147.19477089 Ry estimated scf accuracy < 0.17767455 Ry iteration # 2 ecut= 35.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.40E-04, avg # of iterations = 2.7 total cpu time spent up to now is 48.7 secs total energy = -147.13840787 Ry Harris-Foulkes estimate = -147.14529764 Ry estimated scf accuracy < 0.02664070 Ry iteration # 3 ecut= 35.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.11E-04, avg # of iterations = 4.1 total cpu time spent up to now is 51.7 secs total energy = -147.14264075 Ry Harris-Foulkes estimate = -147.14187409 Ry estimated scf accuracy < 0.00433674 Ry iteration # 4 ecut= 35.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.81E-05, avg # of iterations = 4.1 total cpu time spent up to now is 54.6 secs total energy = -147.14301481 Ry Harris-Foulkes estimate = -147.14297057 Ry estimated scf accuracy < 0.00026791 Ry iteration # 5 ecut= 35.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.12E-06, avg # of iterations = 4.9 total cpu time spent up to now is 57.8 secs total energy = -147.14309265 Ry Harris-Foulkes estimate = -147.14308601 Ry estimated scf accuracy < 0.00001796 Ry iteration # 6 ecut= 35.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.48E-08, avg # of iterations = 3.0 total cpu time spent up to now is 60.7 secs total energy = -147.14308472 Ry Harris-Foulkes estimate = -147.14310197 Ry estimated scf accuracy < 0.00003277 Ry iteration # 7 ecut= 35.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.48E-08, avg # of iterations = 3.0 total cpu time spent up to now is 63.5 secs total energy = -147.14308993 Ry Harris-Foulkes estimate = -147.14309018 Ry estimated scf accuracy < 0.00000126 Ry iteration # 8 ecut= 35.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.27E-09, avg # of iterations = 2.0 total cpu time spent up to now is 66.0 secs total energy = -147.14309020 Ry Harris-Foulkes estimate = -147.14309016 Ry estimated scf accuracy < 0.00000004 Ry iteration # 9 ecut= 35.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.58E-10, avg # of iterations = 3.0 total cpu time spent up to now is 68.7 secs total energy = -147.14309023 Ry Harris-Foulkes estimate = -147.14309021 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 35.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.69E-11, avg # of iterations = 1.0 total cpu time spent up to now is 70.7 secs total energy = -147.14309024 Ry Harris-Foulkes estimate = -147.14309023 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 35.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.91E-11, avg # of iterations = 2.0 total cpu time spent up to now is 73.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3695 PWs) bands (ev): -24.0325 -24.0325 -23.9922 -23.9922 -8.8187 -8.8187 -8.6504 -8.6504 -7.9629 -7.9629 -7.9629 -7.9629 -7.7657 -7.7657 -7.7657 -7.7657 -6.1388 -6.1388 1.7402 1.7402 2.3634 2.3634 2.3634 2.3634 4.3390 4.3390 6.7682 6.7682 6.7682 6.7682 8.6847 8.6847 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2449 ( 3614 PWs) bands (ev): -24.0284 -24.0284 -23.9958 -23.9958 -8.8070 -8.8070 -8.6768 -8.6768 -7.9552 -7.9552 -7.9465 -7.9465 -7.8181 -7.8181 -7.7869 -7.7869 -6.0601 -6.0601 1.6984 1.6984 2.2395 2.2395 2.4140 2.4140 5.0142 5.0142 6.8323 6.8323 6.8418 6.8418 8.0476 8.0476 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4899 ( 3609 PWs) bands (ev): -24.0181 -24.0181 -24.0056 -24.0056 -8.7782 -8.7782 -8.7295 -8.7295 -7.9559 -7.9559 -7.9017 -7.9017 -7.8787 -7.8787 -7.8397 -7.8397 -5.9459 -5.9459 1.6397 1.6397 2.2063 2.2063 2.4982 2.4982 5.9840 5.9840 6.8932 6.8932 7.0326 7.0326 7.0579 7.0579 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0816 ( 3614 PWs) bands (ev): -24.0284 -24.0284 -23.9958 -23.9958 -8.8070 -8.8070 -8.6768 -8.6768 -7.9552 -7.9552 -7.9465 -7.9465 -7.8181 -7.8181 -7.7869 -7.7869 -6.0601 -6.0601 1.6984 1.6984 2.2395 2.2395 2.4140 2.4140 5.0142 5.0142 6.8323 6.8323 6.8418 6.8418 8.0476 8.0476 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.1633 ( 3623 PWs) bands (ev): -24.0276 -24.0276 -23.9965 -23.9965 -8.8063 -8.8063 -8.6886 -8.6886 -7.9821 -7.9821 -7.9094 -7.9094 -7.8652 -7.8652 -7.7542 -7.7542 -6.0381 -6.0381 1.6614 1.6614 2.2274 2.2274 2.4396 2.4396 5.2360 5.2360 6.5157 6.5157 7.0219 7.0219 7.8500 7.8500 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.4082 ( 3604 PWs) bands (ev): -24.0206 -24.0206 -24.0030 -24.0030 -8.7915 -8.7915 -8.7334 -8.7334 -7.9947 -7.9947 -7.9289 -7.9289 -7.8575 -7.8575 -7.7727 -7.7727 -5.9437 -5.9437 1.6206 1.6206 2.2104 2.2104 2.4798 2.4798 5.8552 5.8552 6.5767 6.5767 7.2159 7.2159 7.2838 7.2838 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.5715 ( 3640 PWs) bands (ev): -24.0131 -24.0131 -24.0105 -24.0105 -8.7822 -8.7822 -8.7500 -8.7500 -8.0033 -8.0033 -7.9329 -7.9329 -7.8288 -7.8288 -7.8102 -7.8102 -5.9092 -5.9092 1.6726 1.6726 2.1845 2.1845 2.4580 2.4580 5.9695 5.9695 6.6126 6.6126 7.2765 7.2766 7.3690 7.3690 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.3266 ( 3607 PWs) bands (ev): -24.0228 -24.0228 -24.0011 -24.0011 -8.7948 -8.7948 -8.7124 -8.7124 -7.9791 -7.9791 -7.8943 -7.8943 -7.8901 -7.8901 -7.7856 -7.7856 -5.9764 -5.9764 1.6670 1.6670 2.2033 2.2033 2.4361 2.4361 5.7365 5.7365 6.7030 6.7030 6.9118 6.9118 7.7569 7.7569 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.1633 ( 3609 PWs) bands (ev): -24.0181 -24.0181 -24.0056 -24.0056 -8.7782 -8.7782 -8.7295 -8.7295 -7.9559 -7.9559 -7.9017 -7.9017 -7.8787 -7.8787 -7.8397 -7.8397 -5.9459 -5.9459 1.6397 1.6397 2.2063 2.2063 2.4982 2.4982 5.9840 5.9840 6.8932 6.8932 7.0326 7.0326 7.0579 7.0579 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.0816 ( 3604 PWs) bands (ev): -24.0206 -24.0206 -24.0030 -24.0030 -8.7915 -8.7915 -8.7334 -8.7334 -7.9947 -7.9947 -7.9289 -7.9289 -7.8575 -7.8575 -7.7727 -7.7727 -5.9437 -5.9437 1.6206 1.6206 2.2104 2.2104 2.4798 2.4798 5.8552 5.8552 6.5767 6.5767 7.2159 7.2159 7.2838 7.2838 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.3266 ( 3607 PWs) bands (ev): -24.0197 -24.0197 -24.0037 -24.0037 -8.7938 -8.7938 -8.7673 -8.7673 -8.0129 -8.0129 -7.9795 -7.9795 -7.8106 -7.8106 -7.7359 -7.7359 -5.9036 -5.9036 1.5150 1.5150 2.2610 2.2610 2.5573 2.5573 5.5209 5.5209 6.5588 6.5588 7.3948 7.3948 7.6209 7.6209 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.6532 ( 3594 PWs) bands (ev): -24.0158 -24.0158 -24.0075 -24.0075 -8.7969 -8.7969 -8.7680 -8.7680 -8.0273 -8.0273 -7.9731 -7.9731 -7.7932 -7.7932 -7.7583 -7.7583 -5.8835 -5.8835 1.5910 1.5910 2.2230 2.2230 2.5067 2.5067 5.5204 5.5204 6.5629 6.5629 7.7158 7.7158 8.0469 8.0472 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.4082 ( 3640 PWs) bands (ev): -24.0131 -24.0131 -24.0105 -24.0105 -8.7822 -8.7822 -8.7500 -8.7500 -8.0033 -8.0033 -7.9329 -7.9329 -7.8288 -7.8288 -7.8102 -7.8102 -5.9092 -5.9092 1.6726 1.6726 2.1845 2.1845 2.4580 2.4580 5.9695 5.9695 6.6126 6.6126 7.2765 7.2766 7.3690 7.3690 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.2449 ( 3604 PWs) bands (ev): -24.0206 -24.0206 -24.0030 -24.0030 -8.7915 -8.7915 -8.7334 -8.7334 -7.9947 -7.9947 -7.9289 -7.9289 -7.8575 -7.8575 -7.7727 -7.7727 -5.9437 -5.9437 1.6206 1.6206 2.2104 2.2104 2.4798 2.4798 5.8552 5.8552 6.5767 6.5767 7.2159 7.2159 7.2838 7.2838 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 3607 PWs) bands (ev): -24.0228 -24.0228 -24.0011 -24.0011 -8.7948 -8.7948 -8.7124 -8.7124 -7.9791 -7.9791 -7.8943 -7.8943 -7.8901 -7.8901 -7.7856 -7.7856 -5.9764 -5.9764 1.6670 1.6670 2.2033 2.2033 2.4361 2.4361 5.7365 5.7365 6.7030 6.7030 6.9118 6.9118 7.7569 7.7569 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.7348 ( 3603 PWs) bands (ev): -24.0151 -24.0151 -24.0083 -24.0083 -8.7946 -8.7946 -8.7575 -8.7575 -8.0235 -8.0235 -7.9567 -7.9567 -7.8062 -7.8062 -7.7744 -7.7744 -5.8937 -5.8937 1.6555 1.6555 2.1782 2.1782 2.4699 2.4699 5.6671 5.6671 6.9142 6.9142 7.0618 7.0618 7.6106 7.6106 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.0816 ( 3640 PWs) bands (ev): -24.0131 -24.0131 -24.0105 -24.0105 -8.7822 -8.7822 -8.7500 -8.7500 -8.0033 -8.0033 -7.9329 -7.9329 -7.8288 -7.8288 -7.8102 -7.8102 -5.9092 -5.9092 1.6726 1.6726 2.1845 2.1845 2.4580 2.4580 5.9695 5.9695 6.6126 6.6126 7.2765 7.2765 7.3690 7.3690 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.5715 ( 3603 PWs) bands (ev): -24.0151 -24.0151 -24.0083 -24.0083 -8.7946 -8.7946 -8.7575 -8.7575 -8.0235 -8.0235 -7.9567 -7.9567 -7.8062 -7.8062 -7.7744 -7.7744 -5.8937 -5.8937 1.6555 1.6555 2.1782 2.1782 2.4699 2.4699 5.6671 5.6671 6.9142 6.9142 7.0618 7.0618 7.6106 7.6106 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774-0.4082 ( 3594 PWs) bands (ev): -24.0158 -24.0158 -24.0075 -24.0075 -8.7969 -8.7969 -8.7680 -8.7680 -8.0273 -8.0273 -7.9731 -7.9731 -7.7932 -7.7932 -7.7583 -7.7583 -5.8835 -5.8835 1.5910 1.5910 2.2230 2.2230 2.5067 2.5067 5.5204 5.5204 6.5629 6.5629 7.7157 7.7158 8.0467 8.0470 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.5913 ev ! total energy = -147.14309025 Ry Harris-Foulkes estimate = -147.14309024 Ry estimated scf accuracy < 2.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -39.55795141 Ry hartree contribution = 26.16565104 Ry xc contribution = -55.36788475 Ry ewald contribution = -78.38290513 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file Rb2Te.save init_run : 4.53s CPU 15.02s WALL ( 1 calls) electrons : 32.56s CPU 34.98s WALL ( 1 calls) Called by init_run: wfcinit : 1.23s CPU 1.97s WALL ( 1 calls) potinit : 0.34s CPU 1.45s WALL ( 1 calls) Called by electrons: c_bands : 24.51s CPU 25.01s WALL ( 12 calls) sum_band : 5.04s CPU 5.52s WALL ( 12 calls) v_of_rho : 0.29s CPU 1.14s WALL ( 12 calls) v_h : 0.05s CPU 0.10s WALL ( 12 calls) v_xc : 0.23s CPU 0.73s WALL ( 12 calls) newd : 2.72s CPU 3.01s WALL ( 12 calls) mix_rho : 0.24s CPU 1.09s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.09s WALL ( 475 calls) cegterg : 23.05s CPU 23.22s WALL ( 228 calls) Called by sum_band: sum_band:bec : 0.33s CPU 0.44s WALL ( 228 calls) addusdens : 1.12s CPU 1.12s WALL ( 12 calls) Called by *egterg: h_psi : 14.93s CPU 15.80s WALL ( 947 calls) s_psi : 1.37s CPU 1.42s WALL ( 947 calls) g_psi : 0.02s CPU 0.03s WALL ( 700 calls) cdiaghg : 4.18s CPU 4.10s WALL ( 909 calls) cegterg:over : 1.45s CPU 1.21s WALL ( 700 calls) cegterg:upda : 0.08s CPU 0.27s WALL ( 700 calls) cegterg:last : 0.04s CPU 0.12s WALL ( 228 calls) Called by h_psi: h_psi:vloc : 12.01s CPU 12.36s WALL ( 947 calls) h_psi:vnl : 2.91s CPU 3.37s WALL ( 947 calls) add_vuspsi : 0.75s CPU 1.09s WALL ( 947 calls) General routines calbec : 2.79s CPU 2.80s WALL ( 1175 calls) fft : 0.54s CPU 1.41s WALL ( 366 calls) ffts : 0.07s CPU 0.07s WALL ( 96 calls) fftw : 13.56s CPU 13.74s WALL ( 90464 calls) interpolate : 0.16s CPU 0.17s WALL ( 96 calls) Parallel routines fft_scatter : 9.17s CPU 9.11s WALL ( 90926 calls) PWSCF : 0m43.90s CPU 1m15.95s WALL This run was terminated on: 16:43:29 19Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=