Program PWSCF v.5.1.1 starts on 3Nov2015 at 5: 7:28 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 1222 186 Max 55 39 11 2133 1249 193 Sum 2637 1853 517 102255 59373 9093 bravais-lattice index = 14 lattice parameter (alat) = 11.2061 a.u. unit-cell volume = 1407.2154 (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)= 11.206075 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: 59373 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.42 Mb ( 324, 84) NL pseudopotentials 0.49 Mb ( 162, 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 ( 509) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.66 Mb ( 324, 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 71.1 secs per-process dynamical memory: 51.1 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 = 1.84E-04, avg # of iterations = 3.7 total cpu time spent up to now is 99.6 secs total energy = -574.44049849 Ry Harris-Foulkes estimate = -574.49696009 Ry estimated scf accuracy < 0.17492901 Ry iteration # 2 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.50E-04, avg # of iterations = 2.0 total cpu time spent up to now is 111.8 secs total energy = -574.44371210 Ry Harris-Foulkes estimate = -574.46443315 Ry estimated scf accuracy < 0.07653115 Ry iteration # 3 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.09E-04, avg # of iterations = 2.0 total cpu time spent up to now is 120.1 secs total energy = -574.44843046 Ry Harris-Foulkes estimate = -574.45590698 Ry estimated scf accuracy < 0.03087626 Ry iteration # 4 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.41E-05, avg # of iterations = 3.3 total cpu time spent up to now is 127.0 secs total energy = -574.45186378 Ry Harris-Foulkes estimate = -574.45205805 Ry estimated scf accuracy < 0.00264736 Ry iteration # 5 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 3.78E-06, avg # of iterations = 5.9 total cpu time spent up to now is 140.0 secs total energy = -574.45205834 Ry Harris-Foulkes estimate = -574.45212439 Ry estimated scf accuracy < 0.00053650 Ry iteration # 6 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.66E-07, avg # of iterations = 2.5 total cpu time spent up to now is 146.5 secs total energy = -574.45211225 Ry Harris-Foulkes estimate = -574.45211596 Ry estimated scf accuracy < 0.00003271 Ry iteration # 7 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.67E-08, avg # of iterations = 3.0 total cpu time spent up to now is 153.7 secs total energy = -574.45211582 Ry Harris-Foulkes estimate = -574.45211693 Ry estimated scf accuracy < 0.00000465 Ry iteration # 8 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.64E-09, avg # of iterations = 2.0 total cpu time spent up to now is 160.2 secs total energy = -574.45211659 Ry Harris-Foulkes estimate = -574.45211653 Ry estimated scf accuracy < 0.00000025 Ry iteration # 9 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.53E-10, avg # of iterations = 3.1 total cpu time spent up to now is 174.9 secs total energy = -574.45211663 Ry Harris-Foulkes estimate = -574.45211669 Ry estimated scf accuracy < 0.00000020 Ry iteration # 10 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.80E-10, avg # of iterations = 3.1 total cpu time spent up to now is 181.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7441 PWs) bands (ev): -61.0963 -61.0963 -33.9981 -33.9981 -25.3224 -25.3224 -25.3224 -25.3224 -5.1836 -5.1836 -3.8270 -3.8270 -3.7572 -3.7572 -3.7572 -3.7572 1.6296 1.6296 1.6296 1.6296 1.8798 1.8798 3.3793 3.3793 3.5229 3.5229 3.5229 3.5229 3.8178 3.8178 3.9531 3.9531 3.9531 3.9531 4.1117 4.1117 4.1117 4.1117 4.2432 4.2432 4.2731 4.2731 4.2731 4.2731 4.6651 4.6651 4.6651 4.6651 4.6753 4.6753 5.0080 5.0080 5.0386 5.0386 5.0461 5.0461 5.0461 5.0461 5.2855 5.2855 5.5327 5.5327 5.5327 5.5327 6.5784 6.5784 6.6658 6.6658 6.6658 6.6658 8.3230 8.3230 8.4169 8.4169 8.4169 8.4169 8.7392 8.7392 8.7392 8.7392 9.3662 9.3662 10.8000 10.8000 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): -61.0963 -61.0963 -33.9981 -33.9981 -25.3227 -25.3227 -25.3223 -25.3223 -5.0243 -5.0243 -4.0253 -4.0253 -3.7961 -3.7961 -3.7557 -3.7557 1.7825 1.7825 1.9370 1.9370 2.1235 2.1235 3.2170 3.2170 3.4728 3.4728 3.5550 3.5550 3.5969 3.5969 3.7592 3.7592 3.8673 3.8673 3.9622 3.9622 4.1625 4.1625 4.2743 4.2743 4.3105 4.3105 4.3740 4.3740 4.5281 4.5281 4.6146 4.6146 4.6668 4.6668 4.9116 4.9116 4.9608 4.9608 5.0091 5.0091 5.1366 5.1366 5.3102 5.3102 5.3567 5.3567 5.4830 5.4830 6.1534 6.1534 6.5058 6.5058 6.5957 6.5957 8.1859 8.1859 8.5081 8.5081 8.6680 8.6680 8.9098 8.9098 8.9197 8.9197 10.4186 10.4186 11.0553 11.0553 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 ( 7464 PWs) bands (ev): -61.0964 -61.0964 -33.9982 -33.9982 -25.3231 -25.3231 -25.3224 -25.3224 -4.7121 -4.7121 -4.4114 -4.4114 -3.7954 -3.7954 -3.7542 -3.7542 1.9983 1.9983 2.5445 2.5445 2.5830 2.5830 2.7249 2.7249 3.1490 3.1490 3.2571 3.2571 3.4814 3.4814 3.5842 3.5842 3.8694 3.8694 3.8784 3.8784 4.1855 4.1855 4.3484 4.3484 4.4052 4.4052 4.4554 4.4554 4.5045 4.5045 4.5543 4.5543 4.6278 4.6278 4.7642 4.7642 4.7975 4.7975 4.8820 4.8820 5.2698 5.2698 5.3582 5.3582 5.4775 5.4775 5.4805 5.4805 5.6741 5.6741 6.4235 6.4235 6.4819 6.4819 8.0853 8.0853 8.5712 8.5712 8.8590 8.8590 9.0230 9.0230 9.2042 9.2042 11.0024 11.0024 11.0596 11.0596 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): -61.0963 -61.0963 -33.9982 -33.9982 -25.3229 -25.3229 -25.3225 -25.3225 -4.8773 -4.8754 -4.0197 -3.9912 -3.9651 -3.9592 -3.8174 -3.7899 1.9375 1.9936 2.0486 2.0863 2.2926 2.3149 3.0342 3.0533 3.3777 3.4347 3.4753 3.4878 3.5446 3.5497 3.6436 3.6798 3.7660 3.7881 3.8933 3.9669 4.0155 4.0748 4.2209 4.2258 4.3040 4.3131 4.4227 4.4717 4.4889 4.5399 4.5785 4.6010 4.6194 4.6573 4.7619 4.7876 4.9400 4.9508 5.0235 5.0699 5.2026 5.2331 5.2723 5.3247 5.3492 5.3847 5.7395 5.7667 5.8069 5.8179 6.2593 6.2694 6.6141 6.6277 8.2938 8.4118 8.5171 8.5200 8.6894 8.7366 8.8685 9.0362 9.1665 9.2181 10.7601 10.8238 11.4529 11.5141 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 ( 7428 PWs) bands (ev): -61.0963 -61.0963 -33.9982 -33.9982 -25.3231 -25.3231 -25.3226 -25.3226 -4.5883 -4.5877 -4.3374 -4.3147 -3.9250 -3.9088 -3.8675 -3.8543 2.0651 2.1318 2.4796 2.4867 2.5859 2.5999 2.6652 2.7644 3.1036 3.1217 3.2756 3.3435 3.4704 3.4922 3.5614 3.5673 3.7317 3.7743 3.8447 3.8731 4.0933 4.1105 4.1192 4.1272 4.3405 4.3637 4.4249 4.4417 4.4973 4.5321 4.5915 4.6341 4.6341 4.6489 4.6814 4.7641 4.9027 4.9206 5.0816 5.1253 5.1786 5.2264 5.2704 5.2745 5.3604 5.3861 5.6084 5.6278 5.8586 5.9232 6.1990 6.2782 6.4192 6.4505 8.2933 8.4835 8.5594 8.6302 8.8280 8.8931 9.0430 9.0841 9.2257 9.4756 11.3370 11.5309 11.5948 11.7161 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): -61.0963 -61.0963 -33.9982 -33.9982 -25.3232 -25.3232 -25.3226 -25.3226 -4.3558 -4.3558 -4.1807 -4.1807 -4.1257 -4.1257 -4.0487 -4.0487 2.2067 2.2067 2.3589 2.3589 2.4936 2.4936 3.0552 3.0552 3.1012 3.1012 3.3942 3.3942 3.4287 3.4287 3.4927 3.4927 3.5771 3.5771 3.8484 3.8484 3.9677 3.9677 3.9696 3.9696 4.3394 4.3394 4.4814 4.4814 4.4922 4.4922 4.6234 4.6234 4.6725 4.6725 4.7077 4.7077 4.8582 4.8582 5.0551 5.0551 5.2443 5.2443 5.2825 5.2825 5.3012 5.3012 5.4870 5.4870 6.0616 6.0616 6.1819 6.1819 6.7133 6.7133 8.4087 8.4087 8.7622 8.7622 9.1690 9.1690 9.3372 9.3372 9.3786 9.3786 11.1352 11.1352 11.1634 11.1634 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): -61.0963 -61.0963 -33.9983 -33.9983 -25.3229 -25.3229 -25.3229 -25.3229 -4.7422 -4.7422 -4.0122 -4.0122 -3.9577 -3.9577 -3.9456 -3.9445 2.0367 2.0456 2.0456 2.1405 2.3040 2.3040 2.8358 2.8358 3.4263 3.4484 3.4484 3.5537 3.5666 3.5666 3.6014 3.6468 3.6829 3.6829 3.8555 3.8555 4.0396 4.0549 4.0549 4.1287 4.3841 4.3841 4.4048 4.4626 4.4748 4.4748 4.5776 4.6272 4.6272 4.6291 4.7033 4.7033 5.1017 5.1017 5.1997 5.1997 5.2030 5.2061 5.2429 5.3010 5.3010 5.4081 5.4159 5.4159 6.1477 6.1477 6.4164 6.4164 6.5223 6.5423 8.4699 8.4699 8.6818 8.7074 8.7074 8.8013 9.1321 9.1321 9.2279 9.3786 10.2933 10.2933 11.4087 11.4087 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): -61.0963 -61.0963 -33.9982 -33.9982 -25.3231 -25.3231 -25.3228 -25.3228 -4.4854 -4.4818 -4.2786 -4.2464 -3.9970 -3.9599 -3.9437 -3.9403 2.0312 2.0770 2.2362 2.2616 2.3390 2.4169 2.5111 2.5369 3.3072 3.4247 3.4502 3.4661 3.5279 3.5348 3.5985 3.6005 3.7192 3.7472 3.7805 3.8072 4.0407 4.0478 4.0670 4.0919 4.3261 4.3308 4.4302 4.4592 4.4993 4.5684 4.5715 4.6365 4.6410 4.6551 4.6747 4.7051 4.9359 4.9800 5.1658 5.2028 5.2056 5.2344 5.2896 5.3177 5.3277 5.3930 5.6162 5.6470 6.1919 6.2608 6.3102 6.3924 6.4782 6.4985 8.5858 8.6072 8.6145 8.7791 8.8145 8.8878 9.0878 9.2726 9.4542 9.6184 10.7573 10.8203 11.2412 11.2605 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): -61.0963 -61.0963 -33.9983 -33.9983 -25.3233 -25.3233 -25.3230 -25.3230 -4.2943 -4.2943 -4.1693 -4.1693 -4.1137 -4.1137 -4.0648 -4.0648 2.0227 2.0227 2.1170 2.1170 2.1948 2.1948 2.3405 2.3405 3.4902 3.4902 3.5874 3.5874 3.5986 3.5986 3.6251 3.6251 3.7623 3.7623 3.8013 3.8013 3.9501 3.9501 3.9865 3.9865 4.3890 4.3890 4.4784 4.4784 4.4956 4.4956 4.6283 4.6283 4.6403 4.6403 4.6625 4.6625 4.8309 4.8309 5.1375 5.1375 5.3906 5.3906 5.4303 5.4303 5.4375 5.4375 5.4513 5.4513 6.3135 6.3135 6.4754 6.4754 6.8512 6.8512 8.4366 8.4366 9.0872 9.0872 9.1580 9.1580 9.3509 9.3509 9.4827 9.4827 10.8061 10.8062 10.8416 10.8416 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): -61.0963 -61.0963 -33.9983 -33.9983 -25.3232 -25.3232 -25.3232 -25.3232 -4.1974 -4.1974 -4.1715 -4.1715 -4.1016 -4.1016 -4.1016 -4.1016 1.8615 1.8615 1.9457 1.9457 1.9861 1.9861 1.9861 1.9861 3.6539 3.6539 3.6539 3.6539 3.7173 3.7173 3.7195 3.7195 3.7195 3.7195 3.8953 3.8953 3.9810 3.9810 3.9810 3.9810 4.3709 4.3709 4.4935 4.4935 4.5987 4.5987 4.5987 4.5987 4.6592 4.6592 4.6592 4.6592 4.8231 4.8231 5.3088 5.3088 5.3088 5.3088 5.3969 5.3969 5.3969 5.3969 5.4176 5.4176 6.7885 6.7885 7.0619 7.0619 7.0619 7.0619 8.9736 8.9736 8.9736 8.9736 9.0412 9.0412 9.2483 9.2483 9.2483 9.2483 10.5866 10.6246 10.6254 10.6254 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 7.7584 ev ! total energy = -574.45211666 Ry Harris-Foulkes estimate = -574.45211665 Ry estimated scf accuracy < 2.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -313.63455526 Ry hartree contribution = 212.18441139 Ry xc contribution = -189.16101792 Ry ewald contribution = -283.84095487 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file TaCu3Te4.save init_run : 6.11s CPU 30.99s WALL ( 1 calls) electrons : 98.27s CPU 110.97s WALL ( 1 calls) Called by init_run: wfcinit : 2.43s CPU 4.86s WALL ( 1 calls) potinit : 0.74s CPU 2.81s WALL ( 1 calls) Called by electrons: c_bands : 78.33s CPU 86.83s WALL ( 11 calls) sum_band : 11.34s CPU 12.24s WALL ( 11 calls) v_of_rho : 1.62s CPU 2.65s WALL ( 11 calls) v_h : 0.08s CPU 0.09s WALL ( 11 calls) v_xc : 1.53s CPU 2.17s WALL ( 11 calls) newd : 4.52s CPU 4.87s WALL ( 11 calls) mix_rho : 1.28s CPU 3.51s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.16s WALL ( 230 calls) cegterg : 74.84s CPU 83.16s WALL ( 110 calls) Called by sum_band: sum_band:bec : 0.70s CPU 0.73s WALL ( 110 calls) addusdens : 1.47s CPU 1.47s WALL ( 11 calls) Called by *egterg: h_psi : 45.65s CPU 53.38s WALL ( 455 calls) s_psi : 3.38s CPU 3.44s WALL ( 455 calls) g_psi : 0.06s CPU 0.10s WALL ( 335 calls) cdiaghg : 15.40s CPU 16.85s WALL ( 435 calls) cegterg:over : 4.96s CPU 4.88s WALL ( 335 calls) cegterg:upda : 1.15s CPU 1.25s WALL ( 335 calls) cegterg:last : 0.67s CPU 0.70s WALL ( 110 calls) Called by h_psi: h_psi:vloc : 37.45s CPU 44.20s WALL ( 455 calls) h_psi:vnl : 8.14s CPU 9.09s WALL ( 455 calls) add_vuspsi : 2.94s CPU 3.17s WALL ( 455 calls) General routines calbec : 6.95s CPU 7.37s WALL ( 565 calls) fft : 3.02s CPU 4.68s WALL ( 335 calls) ffts : 0.80s CPU 0.81s WALL ( 88 calls) fftw : 42.53s CPU 48.89s WALL ( 108240 calls) interpolate : 1.44s CPU 1.51s WALL ( 88 calls) Parallel routines fft_scatter : 32.77s CPU 36.25s WALL ( 108663 calls) PWSCF : 1m50.89s CPU 3m 9.77s WALL This run was terminated on: 5:10:33 3Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=