Program PWSCF v.5.1.1 starts on 2Nov2015 at 6:33:27 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 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 54 38 10 2126 1220 184 Max 55 39 11 2133 1241 193 Sum 2637 1837 517 102255 59085 9045 bravais-lattice index = 14 lattice parameter (alat) = 11.2023 a.u. unit-cell volume = 1405.7921 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 70.00 number of Kohn-Sham states= 84 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 265.0000 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)= 11.202296 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for Ta read from file: /home/autes/Pseudo/Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: ce7a4fa75595c0f83f911fa846a48acf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1273 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: /home/autes/Pseudo/Te_MT_PBE.UPF MD5 check sum: 58ccb0a2ae5f507b1c31ab9daa3b9941 Pseudo is Norm-conserving, Zval = 6.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Using radial grid of 1245 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 3 for Cu read from file: /home/autes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 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 Ta 13.00 180.94790 Ta( 1.00) Te 6.00 127.60000 Te( 1.00) Cu 11.00 63.54600 Cu( 1.00) 24 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 120 deg rotation - cart. axis [-1,-1,-1] cryst. s( 5) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 6 120 deg rotation - cart. axis [-1,1,1] cryst. s( 6) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 7 120 deg rotation - cart. axis [1,1,-1] cryst. s( 7) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s( 7) = ( -0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 8 120 deg rotation - cart. axis [1,-1,1] cryst. s( 8) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s( 8) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 9 120 deg rotation - cart. axis [1,1,1] cryst. s( 9) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 10 120 deg rotation - cart. axis [-1,1,-1] cryst. s(10) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(10) = ( -0.0000000 -0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 11 120 deg rotation - cart. axis [1,-1,-1] cryst. s(11) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(11) = ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 12 120 deg rotation - cart. axis [-1,-1,1] cryst. s(12) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 17 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(17) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(17) = ( -0.0000000 0.0000000 -1.0000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 18 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(18) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(18) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 19 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(19) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(19) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 20 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(20) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(20) = ( -0.0000000 -0.0000000 1.0000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 21 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(21) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(21) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 22 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(22) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(22) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 23 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(23) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(23) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 24 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(24) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(24) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) double point group T_d (-43m) there are 8 classes and 3 irreducible representations the character table: E -E 8C3 -8C3 3C2 6s_d 6S4 -6S4 -3C2 -6s_d G_6 2.00 -2.00 1.00 -1.00 0.00 0.00 1.41 -1.41 G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.41 1.41 G_8 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 3C2 -3C2 2 -2 3 -3 4 -4 8C3 5 7 8 6 12 9 10 11 6s_d -6s_d 13 -13 14 -14 17 -17 18 -18 21 -21 22 -22 6S4 15 16 20 19 23 24 -E -1 -8C3 -5 -7 -8 -6 -12 -9 -10 -11 -6S4 -15 -16 -20 -19 -23 -24 Cartesian axes number of k points= 10 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 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.1875000 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.1875000 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 102255 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 59085 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.41 Mb ( 316, 84) NL pseudopotentials 0.48 Mb ( 158, 200) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2133) G-vector shells 0.00 Mb ( 523) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.62 Mb ( 316, 336) Each subspace H/S matrix 1.72 Mb ( 336, 336) Each matrix 0.51 Mb ( 200, 2, 84) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 69.99761, renormalised to 70.00000 Starting wfc are 106 randomized atomic wfcs total cpu time spent up to now is 44.9 secs per-process dynamical memory: 50.9 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.87E-04, avg # of iterations = 3.8 total cpu time spent up to now is 64.9 secs total energy = -574.44002431 Ry Harris-Foulkes estimate = -574.49689036 Ry estimated scf accuracy < 0.17576152 Ry iteration # 2 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.51E-04, avg # of iterations = 2.0 total cpu time spent up to now is 71.9 secs total energy = -574.44343624 Ry Harris-Foulkes estimate = -574.46441119 Ry estimated scf accuracy < 0.07755655 Ry iteration # 3 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.11E-04, avg # of iterations = 2.0 total cpu time spent up to now is 78.1 secs total energy = -574.44825243 Ry Harris-Foulkes estimate = -574.45570242 Ry estimated scf accuracy < 0.03068638 Ry iteration # 4 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.38E-05, avg # of iterations = 3.2 total cpu time spent up to now is 84.9 secs total energy = -574.45166520 Ry Harris-Foulkes estimate = -574.45185907 Ry estimated scf accuracy < 0.00263402 Ry iteration # 5 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.76E-06, avg # of iterations = 4.8 total cpu time spent up to now is 92.8 secs total energy = -574.45185651 Ry Harris-Foulkes estimate = -574.45192293 Ry estimated scf accuracy < 0.00054469 Ry iteration # 6 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.78E-07, avg # of iterations = 2.0 total cpu time spent up to now is 99.0 secs total energy = -574.45191079 Ry Harris-Foulkes estimate = -574.45191408 Ry estimated scf accuracy < 0.00003215 Ry iteration # 7 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.59E-08, avg # of iterations = 3.5 total cpu time spent up to now is 106.5 secs total energy = -574.45191422 Ry Harris-Foulkes estimate = -574.45191524 Ry estimated scf accuracy < 0.00000401 Ry iteration # 8 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.73E-09, avg # of iterations = 2.0 total cpu time spent up to now is 113.3 secs total energy = -574.45191493 Ry Harris-Foulkes estimate = -574.45191488 Ry estimated scf accuracy < 0.00000026 Ry iteration # 9 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.65E-10, avg # of iterations = 3.7 total cpu time spent up to now is 122.2 secs total energy = -574.45191496 Ry Harris-Foulkes estimate = -574.45191504 Ry estimated scf accuracy < 0.00000026 Ry iteration # 10 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.65E-10, avg # of iterations = 2.0 total cpu time spent up to now is 131.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7441 PWs) bands (ev): -61.0808 -61.0808 -33.9831 -33.9831 -25.3079 -25.3079 -25.3079 -25.3079 -5.1767 -5.1767 -3.8172 -3.8172 -3.7472 -3.7472 -3.7472 -3.7472 1.6364 1.6364 1.6364 1.6364 1.8881 1.8881 3.3873 3.3873 3.5309 3.5309 3.5309 3.5309 3.8264 3.8264 3.9619 3.9619 3.9619 3.9619 4.1200 4.1200 4.1200 4.1200 4.2521 4.2521 4.2821 4.2821 4.2821 4.2821 4.6740 4.6740 4.6740 4.6740 4.6842 4.6842 5.0186 5.0186 5.0483 5.0483 5.0566 5.0566 5.0566 5.0566 5.2954 5.2954 5.5428 5.5428 5.5428 5.5428 6.5902 6.5902 6.6776 6.6776 6.6776 6.6776 8.3356 8.3356 8.4299 8.4299 8.4299 8.4299 8.7522 8.7522 8.7522 8.7522 9.3823 9.3823 10.8155 10.8155 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 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 0.2500 ( 7392 PWs) bands (ev): -61.0807 -61.0807 -33.9830 -33.9830 -25.3081 -25.3081 -25.3078 -25.3078 -5.0171 -5.0171 -4.0160 -4.0160 -3.7862 -3.7862 -3.7457 -3.7457 1.7895 1.7895 1.9441 1.9441 2.1321 2.1321 3.2250 3.2250 3.4808 3.4808 3.5630 3.5630 3.6051 3.6051 3.7683 3.7683 3.8758 3.8758 3.9706 3.9706 4.1708 4.1708 4.2835 4.2835 4.3198 4.3198 4.3827 4.3827 4.5370 4.5370 4.6233 4.6233 4.6758 4.6758 4.9215 4.9215 4.9705 4.9705 5.0192 5.0192 5.1467 5.1467 5.3205 5.3205 5.3664 5.3664 5.4932 5.4932 6.1650 6.1650 6.5175 6.5175 6.6075 6.6075 8.1986 8.1986 8.5211 8.5211 8.6816 8.6816 8.9232 8.9232 8.9332 8.9332 10.4347 10.4347 11.0698 11.0698 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 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 0.0000-0.5000 ( 7368 PWs) bands (ev): -61.0807 -61.0807 -33.9830 -33.9830 -25.3084 -25.3084 -25.3078 -25.3078 -4.7043 -4.7043 -4.4030 -4.4030 -3.7855 -3.7855 -3.7442 -3.7442 2.0057 2.0057 2.5520 2.5520 2.5922 2.5922 2.7329 2.7329 3.1581 3.1581 3.2648 3.2648 3.4898 3.4898 3.5926 3.5926 3.8780 3.8780 3.8869 3.8869 4.1941 4.1941 4.3584 4.3584 4.4150 4.4150 4.4644 4.4644 4.5134 4.5134 4.5631 4.5631 4.6369 4.6369 4.7731 4.7731 4.8064 4.8064 4.8915 4.8915 5.2796 5.2796 5.3691 5.3691 5.4885 5.4885 5.4913 5.4913 5.6851 5.6851 6.4353 6.4353 6.4936 6.4936 8.0981 8.0981 8.5841 8.5841 8.8729 8.8729 9.0367 9.0367 9.2187 9.2187 11.0155 11.0155 11.0752 11.0752 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 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 0.2500 0.2500 ( 7419 PWs) bands (ev): -61.0807 -61.0807 -33.9831 -33.9831 -25.3083 -25.3083 -25.3080 -25.3080 -4.8698 -4.8679 -4.0104 -3.9818 -3.9556 -3.9497 -3.8075 -3.7800 1.9448 2.0009 2.0559 2.0935 2.3013 2.3238 3.0423 3.0613 3.3861 3.4429 3.4833 3.4960 3.5527 3.5578 3.6520 3.6882 3.7749 3.7967 3.9018 3.9755 4.0243 4.0835 4.2299 4.2346 4.3131 4.3220 4.4316 4.4806 4.4977 4.5486 4.5879 4.6104 4.6282 4.6660 4.7712 4.7968 4.9495 4.9601 5.0334 5.0798 5.2128 5.2432 5.2824 5.3356 5.3595 5.3953 5.7501 5.7776 5.8178 5.8284 6.2705 6.2807 6.6261 6.6397 8.3068 8.4248 8.5299 8.5330 8.7026 8.7501 8.8828 9.0501 9.1803 9.2321 10.7765 10.8400 11.4679 11.5291 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 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 0.2500-0.5000 ( 7398 PWs) bands (ev): -61.0807 -61.0807 -33.9831 -33.9831 -25.3085 -25.3085 -25.3080 -25.3080 -4.5802 -4.5796 -4.3288 -4.3060 -3.9154 -3.8992 -3.8577 -3.8445 2.0727 2.1394 2.4870 2.4945 2.5945 2.6090 2.6732 2.7724 3.1119 3.1305 3.2839 3.3513 3.4786 3.5003 3.5695 3.5754 3.7400 3.7827 3.8531 3.8815 4.1026 4.1195 4.1282 4.1363 4.3494 4.3729 4.4338 4.4504 4.5061 4.5411 4.6004 4.6431 4.6432 4.6582 4.6905 4.7733 4.9119 4.9298 5.0916 5.1356 5.1890 5.2370 5.2803 5.2842 5.3709 5.3967 5.6191 5.6386 5.8693 5.9339 6.2104 6.2898 6.4309 6.4622 8.3064 8.4967 8.5724 8.6431 8.8417 8.9071 9.0570 9.0980 9.2403 9.4903 11.3533 11.5471 11.6103 11.7315 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 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 = 0.0000-0.5000-0.5000 ( 7380 PWs) bands (ev): -61.0807 -61.0807 -33.9831 -33.9831 -25.3087 -25.3087 -25.3081 -25.3081 -4.3472 -4.3472 -4.1718 -4.1718 -4.1166 -4.1166 -4.0394 -4.0394 2.2151 2.2151 2.3663 2.3663 2.5013 2.5013 3.0634 3.0634 3.1105 3.1105 3.4025 3.4025 3.4369 3.4369 3.5007 3.5007 3.5852 3.5852 3.8567 3.8567 3.9771 3.9771 3.9786 3.9786 4.3479 4.3479 4.4902 4.4902 4.5009 4.5009 4.6324 4.6324 4.6817 4.6817 4.7169 4.7169 4.8674 4.8674 5.0651 5.0651 5.2543 5.2543 5.2925 5.2925 5.3111 5.3111 5.4969 5.4969 6.0732 6.0732 6.1935 6.1935 6.7254 6.7254 8.4212 8.4212 8.7764 8.7764 9.1835 9.1835 9.3519 9.3519 9.3929 9.3929 11.1495 11.1495 11.1778 11.1778 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 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 0.2500 0.2500 ( 7451 PWs) bands (ev): -61.0808 -61.0808 -33.9832 -33.9832 -25.3084 -25.3084 -25.3083 -25.3083 -4.7344 -4.7344 -4.0029 -4.0029 -3.9482 -3.9482 -3.9361 -3.9350 2.0441 2.0529 2.0529 2.1477 2.3129 2.3129 2.8436 2.8436 3.4345 3.4565 3.4565 3.5617 3.5748 3.5748 3.6095 3.6550 3.6920 3.6920 3.8640 3.8640 4.0484 4.0638 4.0638 4.1376 4.3930 4.3930 4.4133 4.4716 4.4836 4.4836 4.5866 4.6360 4.6360 4.6377 4.7123 4.7123 5.1118 5.1118 5.2100 5.2100 5.2129 5.2166 5.2527 5.3114 5.3114 5.4188 5.4262 5.4262 6.1588 6.1588 6.4280 6.4280 6.5339 6.5540 8.4830 8.4830 8.6958 8.7207 8.7207 8.8152 9.1460 9.1460 9.2420 9.3927 10.3084 10.3084 11.4240 11.5159 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 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 0.2500-0.5000 ( 7398 PWs) bands (ev): -61.0807 -61.0807 -33.9832 -33.9832 -25.3086 -25.3086 -25.3083 -25.3083 -4.4770 -4.4735 -4.2698 -4.2376 -3.9876 -3.9504 -3.9342 -3.9308 2.0386 2.0843 2.2442 2.2698 2.3473 2.4249 2.5189 2.5447 3.3152 3.4332 3.4585 3.4744 3.5360 3.5433 3.6066 3.6087 3.7276 3.7558 3.7888 3.8154 4.0498 4.0570 4.0760 4.1010 4.3346 4.3394 4.4389 4.4678 4.5080 4.5774 4.5805 4.6453 4.6497 4.6639 4.6836 4.7141 4.9454 4.9895 5.1761 5.2129 5.2154 5.2447 5.3000 5.3281 5.3383 5.4038 5.6269 5.6578 6.2031 6.2722 6.3215 6.4039 6.4898 6.5101 8.5994 8.6208 8.6282 8.7925 8.8283 8.9012 9.1017 9.2866 9.4692 9.6333 10.7731 10.8360 11.2573 11.2768 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 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 = 0.2500-0.5000-0.5000 ( 7416 PWs) bands (ev): -61.0807 -61.0807 -33.9832 -33.9832 -25.3088 -25.3088 -25.3084 -25.3084 -4.2855 -4.2855 -4.1603 -4.1603 -4.1046 -4.1046 -4.0555 -4.0555 2.0305 2.0305 2.1245 2.1245 2.2023 2.2023 2.3486 2.3486 3.4985 3.4985 3.5955 3.5955 3.6067 3.6067 3.6331 3.6331 3.7713 3.7713 3.8096 3.8096 3.9592 3.9592 3.9956 3.9956 4.3977 4.3977 4.4871 4.4871 4.5044 4.5044 4.6370 4.6370 4.6492 4.6492 4.6712 4.6712 4.8401 4.8401 5.1478 5.1478 5.4012 5.4012 5.4408 5.4408 5.4477 5.4477 5.4620 5.4620 6.3251 6.3251 6.4871 6.4871 6.8635 6.8635 8.4496 8.4496 9.1022 9.1022 9.1724 9.1724 9.3653 9.3653 9.4972 9.4972 10.8218 10.8218 10.8570 10.8570 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 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 =-0.5000-0.5000-0.5000 ( 7400 PWs) bands (ev): -61.0807 -61.0807 -33.9832 -33.9832 -25.3087 -25.3087 -25.3087 -25.3087 -4.1883 -4.1883 -4.1625 -4.1625 -4.0924 -4.0924 -4.0924 -4.0924 1.8684 1.8684 1.9541 1.9541 1.9932 1.9932 1.9932 1.9932 3.6622 3.6622 3.6622 3.6622 3.7254 3.7254 3.7275 3.7275 3.7275 3.7275 3.9045 3.9045 3.9900 3.9900 3.9900 3.9900 4.3796 4.3796 4.5023 4.5023 4.6074 4.6074 4.6074 4.6074 4.6680 4.6680 4.6680 4.6680 4.8322 4.8322 5.3196 5.3196 5.3196 5.3196 5.4069 5.4069 5.4069 5.4069 5.4284 5.4284 6.8009 6.8009 7.0745 7.0745 7.0745 7.0745 8.9883 8.9883 8.9883 8.9883 9.0551 9.0551 9.2624 9.2624 9.2624 9.2624 10.6024 10.6402 10.6418 10.6418 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 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 7.7738 ev ! total energy = -574.45191500 Ry Harris-Foulkes estimate = -574.45191499 Ry estimated scf accuracy < 3.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -313.49101513 Ry hartree contribution = 212.14094107 Ry xc contribution = -189.16512326 Ry ewald contribution = -283.93671768 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file TaCu3Te4.save init_run : 7.63s CPU 19.36s WALL ( 1 calls) electrons : 83.08s CPU 86.75s WALL ( 1 calls) Called by init_run: wfcinit : 2.34s CPU 3.73s WALL ( 1 calls) potinit : 0.50s CPU 1.55s WALL ( 1 calls) Called by electrons: c_bands : 67.73s CPU 69.59s WALL ( 11 calls) sum_band : 11.37s CPU 11.60s WALL ( 11 calls) v_of_rho : 0.32s CPU 1.01s WALL ( 11 calls) v_h : 0.02s CPU 0.03s WALL ( 11 calls) v_xc : 0.30s CPU 0.74s WALL ( 11 calls) newd : 4.00s CPU 4.22s WALL ( 11 calls) mix_rho : 0.21s CPU 1.08s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.11s CPU 0.16s WALL ( 230 calls) cegterg : 65.10s CPU 66.79s WALL ( 110 calls) Called by sum_band: sum_band:bec : 0.71s CPU 0.73s WALL ( 110 calls) addusdens : 1.56s CPU 1.57s WALL ( 11 calls) Called by *egterg: h_psi : 37.03s CPU 38.39s WALL ( 439 calls) s_psi : 3.55s CPU 3.64s WALL ( 439 calls) g_psi : 0.05s CPU 0.06s WALL ( 319 calls) cdiaghg : 15.11s CPU 15.65s WALL ( 419 calls) cegterg:over : 4.75s CPU 4.70s WALL ( 319 calls) cegterg:upda : 1.21s CPU 1.27s WALL ( 319 calls) cegterg:last : 0.72s CPU 0.75s WALL ( 110 calls) Called by h_psi: h_psi:vloc : 29.24s CPU 29.61s WALL ( 439 calls) h_psi:vnl : 7.74s CPU 8.70s WALL ( 439 calls) add_vuspsi : 3.09s CPU 3.19s WALL ( 439 calls) General routines calbec : 6.51s CPU 7.11s WALL ( 549 calls) fft : 0.76s CPU 1.68s WALL ( 335 calls) ffts : 0.06s CPU 0.07s WALL ( 88 calls) fftw : 33.82s CPU 34.18s WALL ( 108556 calls) interpolate : 0.25s CPU 0.27s WALL ( 88 calls) Parallel routines fft_scatter : 20.36s CPU 20.47s WALL ( 108979 calls) PWSCF : 1m38.37s CPU 2m18.03s WALL This run was terminated on: 6:35:44 2Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=