Program PWSCF v.5.1.1 starts on 31Oct2015 at 18:34:33 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 50 35 10 1852 1065 168 Max 51 36 11 1855 1084 173 Sum 2409 1685 489 88959 51627 8121 bravais-lattice index = 14 lattice parameter (alat) = 10.6983 a.u. unit-cell volume = 1224.4612 (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)= 10.698306 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 Se read from file: /home/autes/Pseudo/Se_MT_PBE.UPF MD5 check sum: 8b5aa0a73ac3f20b8f2ba32420215307 Pseudo is Norm-conserving, Zval = 6.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Using radial grid of 1211 points, 3 beta functions with: l(1) = 0 l(2) = 1 l(3) = 1 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) Se 6.00 78.96000 Se( 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: 88959 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 51627 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.35 Mb ( 276, 84) NL pseudopotentials 0.35 Mb ( 138, 164) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1854) G-vector shells 0.00 Mb ( 471) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.42 Mb ( 276, 336) Each subspace H/S matrix 1.72 Mb ( 336, 336) Each matrix 0.42 Mb ( 164, 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 69.99818, renormalised to 70.00000 Starting wfc are 106 randomized atomic wfcs total cpu time spent up to now is 46.9 secs per-process dynamical memory: 48.4 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.97E-04, avg # of iterations = 4.0 total cpu time spent up to now is 61.3 secs total energy = -584.74685528 Ry Harris-Foulkes estimate = -584.79630666 Ry estimated scf accuracy < 0.15850513 Ry iteration # 2 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.26E-04, avg # of iterations = 1.2 total cpu time spent up to now is 66.1 secs total energy = -584.74279492 Ry Harris-Foulkes estimate = -584.75910652 Ry estimated scf accuracy < 0.05349268 Ry iteration # 3 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.64E-05, avg # of iterations = 2.6 total cpu time spent up to now is 71.7 secs total energy = -584.74605679 Ry Harris-Foulkes estimate = -584.75159657 Ry estimated scf accuracy < 0.02234212 Ry iteration # 4 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.19E-05, avg # of iterations = 3.7 total cpu time spent up to now is 77.5 secs total energy = -584.74884140 Ry Harris-Foulkes estimate = -584.74920402 Ry estimated scf accuracy < 0.00302016 Ry iteration # 5 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.31E-06, avg # of iterations = 4.7 total cpu time spent up to now is 83.6 secs total energy = -584.74896813 Ry Harris-Foulkes estimate = -584.74906623 Ry estimated scf accuracy < 0.00109959 Ry iteration # 6 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.57E-06, avg # of iterations = 2.2 total cpu time spent up to now is 89.3 secs total energy = -584.74905063 Ry Harris-Foulkes estimate = -584.74908912 Ry estimated scf accuracy < 0.00009368 Ry iteration # 7 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.34E-07, avg # of iterations = 2.0 total cpu time spent up to now is 94.5 secs total energy = -584.74906483 Ry Harris-Foulkes estimate = -584.74906499 Ry estimated scf accuracy < 0.00000677 Ry iteration # 8 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.67E-09, avg # of iterations = 2.3 total cpu time spent up to now is 100.2 secs total energy = -584.74906602 Ry Harris-Foulkes estimate = -584.74906609 Ry estimated scf accuracy < 0.00000072 Ry iteration # 9 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.03E-09, avg # of iterations = 2.0 total cpu time spent up to now is 105.0 secs total energy = -584.74906616 Ry Harris-Foulkes estimate = -584.74906611 Ry estimated scf accuracy < 0.00000009 Ry iteration # 10 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.27E-10, avg # of iterations = 3.2 total cpu time spent up to now is 112.0 secs total energy = -584.74906619 Ry Harris-Foulkes estimate = -584.74906620 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.86E-11, avg # of iterations = 1.4 total cpu time spent up to now is 118.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6451 PWs) bands (ev): -61.3588 -61.3588 -34.2894 -34.2894 -25.6502 -25.6502 -25.6502 -25.6502 -7.1584 -7.1584 -6.1369 -6.1369 -6.0442 -6.0442 -6.0442 -6.0442 0.9789 0.9789 0.9789 0.9789 1.4267 1.4267 2.6959 2.6959 2.7480 2.7480 2.7480 2.7480 3.2806 3.2806 3.3908 3.3908 3.3908 3.3908 3.7911 3.7911 3.8016 3.8016 3.8016 3.8016 3.8511 3.8511 3.8511 3.8511 4.4021 4.4021 4.5348 4.5348 4.5348 4.5348 4.6497 4.6497 4.6808 4.6808 4.6808 4.6808 4.9962 4.9962 5.1161 5.1161 5.1924 5.1924 5.1924 5.1924 6.2479 6.2479 6.2479 6.2479 6.2843 6.2843 8.4423 8.4423 8.5477 8.5477 8.5477 8.5477 8.5734 8.5734 8.7492 8.7492 8.7492 8.7492 12.0087 12.0091 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 ( 6479 PWs) bands (ev): -61.3588 -61.3588 -34.2896 -34.2896 -25.6509 -25.6509 -25.6503 -25.6503 -7.0364 -7.0364 -6.2396 -6.2396 -6.0908 -6.0908 -6.0442 -6.0442 1.1075 1.1075 1.2389 1.2389 1.6250 1.6250 2.4542 2.4542 2.7637 2.7637 2.8040 2.8040 3.0531 3.0531 3.2952 3.2952 3.3183 3.3183 3.3856 3.3856 3.7860 3.7860 3.8479 3.8479 3.8980 3.8980 4.1166 4.1166 4.3158 4.3158 4.4494 4.4494 4.4694 4.4694 4.6320 4.6320 4.6521 4.6521 4.7107 4.7107 5.0219 5.0219 5.0845 5.0845 5.1136 5.1136 5.2095 5.2095 5.8247 5.8247 6.1792 6.1792 6.1797 6.1797 8.2286 8.2286 8.6588 8.6588 8.7559 8.7559 8.9137 8.9137 9.0295 9.0295 9.7365 9.7365 11.8016 11.8016 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 ( 6480 PWs) bands (ev): -61.3588 -61.3588 -34.2897 -34.2897 -25.6516 -25.6516 -25.6503 -25.6503 -6.8366 -6.8366 -6.4594 -6.4594 -6.0974 -6.0974 -6.0443 -6.0443 1.2747 1.2747 1.7706 1.7706 1.8624 1.8624 2.0642 2.0642 2.7499 2.7499 2.8013 2.8013 2.8177 2.8177 2.8674 2.8674 3.2750 3.2750 3.2860 3.2860 3.7723 3.7723 3.8829 3.8829 3.9318 3.9318 4.2597 4.2597 4.3565 4.3565 4.3635 4.3635 4.4169 4.4169 4.5537 4.5537 4.6204 4.6204 4.6240 4.6240 5.0568 5.0568 5.0577 5.0577 5.1811 5.1811 5.2509 5.2509 5.4436 5.4436 6.0888 6.0888 6.1211 6.1211 8.1656 8.1656 8.7443 8.7443 9.0019 9.0019 9.1063 9.1063 9.3001 9.3001 10.7809 10.7809 11.9660 11.9665 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 ( 6458 PWs) bands (ev): -61.3588 -61.3588 -34.2896 -34.2896 -25.6512 -25.6512 -25.6506 -25.6506 -6.9245 -6.9230 -6.2561 -6.2318 -6.1753 -6.1747 -6.0937 -6.0693 1.2535 1.2869 1.3585 1.3839 1.7652 1.7787 2.2914 2.3040 2.7475 2.7561 2.8130 2.8190 2.9321 2.9707 3.0831 3.1045 3.2592 3.2890 3.3318 3.4029 3.5355 3.5618 3.7236 3.7782 3.9923 4.0086 4.2195 4.2334 4.2701 4.3278 4.3399 4.3728 4.4684 4.5055 4.5385 4.5386 4.6752 4.7257 4.8105 4.8718 4.8951 4.9388 5.0259 5.0393 5.0978 5.1341 5.5052 5.5189 5.5381 5.5503 5.9595 5.9659 6.2250 6.2289 8.4057 8.5045 8.6132 8.6756 8.8147 8.8312 8.9647 9.1361 9.1705 9.3028 10.1980 10.2294 11.9725 11.9855 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 ( 6452 PWs) bands (ev): -61.3588 -61.3588 -34.2897 -34.2897 -25.6518 -25.6518 -25.6507 -25.6506 -6.7403 -6.7397 -6.4259 -6.3980 -6.1870 -6.1668 -6.1145 -6.1027 1.3815 1.4148 1.7599 1.7647 1.8257 1.8372 2.1005 2.1544 2.6741 2.7475 2.7904 2.8000 2.8143 2.8437 2.8779 2.8820 3.1291 3.1545 3.2574 3.2760 3.5165 3.6148 3.6301 3.6343 4.0199 4.0291 4.2468 4.2524 4.3313 4.3430 4.3873 4.3990 4.4486 4.4701 4.5193 4.5553 4.6946 4.7198 4.7919 4.8160 4.9184 4.9186 5.0274 5.0397 5.1188 5.1248 5.3232 5.3628 5.6509 5.6537 5.9150 5.9266 6.0876 6.0945 8.4118 8.5382 8.7376 8.8201 8.9520 8.9622 9.1513 9.1983 9.3682 9.5719 11.0193 11.0824 11.8123 11.8663 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 ( 6416 PWs) bands (ev): -61.3587 -61.3587 -34.2897 -34.2897 -25.6522 -25.6522 -25.6508 -25.6508 -6.5843 -6.5843 -6.3670 -6.3670 -6.2888 -6.2888 -6.1973 -6.1973 1.5157 1.5157 1.7111 1.7111 1.7902 1.7902 2.3904 2.3904 2.6820 2.6820 2.8155 2.8155 2.8542 2.8542 2.8651 2.8651 2.9221 2.9221 3.2582 3.2582 3.3688 3.3688 3.4117 3.4117 4.0525 4.0525 4.3280 4.3280 4.3301 4.3301 4.4039 4.4039 4.5006 4.5006 4.5269 4.5269 4.5936 4.5936 4.9446 4.9446 5.0109 5.0109 5.0329 5.0329 5.0595 5.0595 5.1390 5.1390 5.7351 5.7351 5.7627 5.7627 6.3687 6.3687 8.6428 8.6428 8.8428 8.8428 9.0472 9.0472 9.4771 9.4771 9.5419 9.5419 11.2646 11.2647 11.2805 11.2805 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 ( 6469 PWs) bands (ev): -61.3588 -61.3588 -34.2897 -34.2897 -25.6512 -25.6512 -25.6512 -25.6512 -6.8221 -6.8221 -6.2581 -6.2581 -6.1733 -6.1733 -6.1702 -6.1673 1.3916 1.3916 1.3944 1.4571 1.7810 1.7810 2.1490 2.1490 2.7740 2.7740 2.7933 2.8224 2.9824 2.9824 2.9989 3.0205 3.1861 3.1861 3.2694 3.2694 3.5452 3.5452 3.5799 3.6352 4.1261 4.1261 4.1797 4.1924 4.3078 4.3078 4.3308 4.4368 4.4368 4.4754 4.5321 4.5321 4.7658 4.7658 4.7871 4.8643 4.9754 4.9754 5.0049 5.0450 5.0450 5.0975 5.2052 5.2052 5.8332 5.8332 6.1341 6.1385 6.1385 6.1398 8.6066 8.6066 8.6470 8.7785 8.8443 8.8443 9.2770 9.2770 9.2870 9.4666 10.0813 10.0813 11.8225 11.8548 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 ( 6424 PWs) bands (ev): -61.3587 -61.3587 -34.2898 -34.2897 -25.6518 -25.6518 -25.6512 -25.6512 -6.6582 -6.6556 -6.3997 -6.3611 -6.2354 -6.1945 -6.1680 -6.1677 1.4299 1.4574 1.6574 1.6702 1.6910 1.7436 1.9739 2.0167 2.7483 2.7895 2.8016 2.8348 2.9173 2.9195 2.9567 3.0133 3.0952 3.1228 3.1780 3.2001 3.4501 3.5428 3.5680 3.5755 4.0739 4.0769 4.2486 4.2839 4.3184 4.3429 4.3757 4.4413 4.4836 4.4979 4.4999 4.5108 4.7460 4.7594 4.8246 4.8611 4.8787 4.9009 4.9638 4.9983 5.0271 5.0437 5.2392 5.3231 5.9707 5.9760 6.0666 6.0670 6.1322 6.1326 8.6102 8.6335 8.6679 8.7977 9.0108 9.0994 9.2972 9.3972 9.5359 9.6810 10.6597 10.6697 11.2576 11.2599 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 ( 6456 PWs) bands (ev): -61.3588 -61.3588 -34.2899 -34.2899 -25.6522 -25.6522 -25.6516 -25.6516 -6.5244 -6.5244 -6.3640 -6.3640 -6.2848 -6.2848 -6.2298 -6.2298 1.4621 1.4621 1.5665 1.5665 1.6369 1.6369 1.8986 1.8986 2.8386 2.8386 2.8856 2.8856 2.9662 2.9662 2.9881 2.9881 3.1964 3.1964 3.2036 3.2036 3.3779 3.3779 3.4295 3.4295 4.1498 4.1498 4.2715 4.2715 4.3569 4.3569 4.4356 4.4356 4.4496 4.4496 4.5224 4.5224 4.6310 4.6310 4.8475 4.8475 4.9330 4.9330 5.0114 5.0114 5.0477 5.0477 5.1119 5.1119 6.0944 6.0944 6.1074 6.1074 6.4655 6.4655 8.5523 8.5523 8.9182 8.9182 9.3000 9.3000 9.5096 9.5096 9.5997 9.5997 10.8344 10.8345 10.8473 10.8473 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 ( 6488 PWs) bands (ev): -61.3588 -61.3588 -34.2900 -34.2900 -25.6523 -25.6523 -25.6523 -25.6523 -6.4305 -6.4305 -6.3764 -6.3764 -6.2808 -6.2808 -6.2808 -6.2808 1.3754 1.3754 1.5085 1.5085 1.5085 1.5085 1.5829 1.5829 2.9573 2.9573 2.9573 2.9573 3.0981 3.0981 3.0981 3.0981 3.1102 3.1102 3.3115 3.3115 3.4224 3.4224 3.4224 3.4224 4.1687 4.1687 4.3800 4.3800 4.3989 4.3989 4.3989 4.3989 4.4919 4.4919 4.4919 4.4919 4.7594 4.7594 4.7634 4.7634 4.7634 4.7634 4.9264 4.9264 4.9751 4.9751 4.9751 4.9751 6.5222 6.5222 6.5812 6.5812 6.5812 6.5812 8.8410 8.8410 8.8410 8.8410 9.2684 9.2684 9.3666 9.3666 9.3666 9.3666 10.6495 10.6496 10.6496 10.6496 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 7.4474 ev ! total energy = -584.74906619 Ry Harris-Foulkes estimate = -584.74906619 Ry estimated scf accuracy < 5.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -316.04073337 Ry hartree contribution = 213.22790904 Ry xc contribution = -191.30271830 Ry ewald contribution = -290.63352356 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file TaCu3Se4.save init_run : 4.79s CPU 16.52s WALL ( 1 calls) electrons : 69.04s CPU 72.24s WALL ( 1 calls) Called by init_run: wfcinit : 1.64s CPU 2.63s WALL ( 1 calls) potinit : 0.48s CPU 1.49s WALL ( 1 calls) Called by electrons: c_bands : 55.97s CPU 56.99s WALL ( 12 calls) sum_band : 8.50s CPU 8.73s WALL ( 12 calls) v_of_rho : 0.43s CPU 1.14s WALL ( 12 calls) v_h : 0.01s CPU 0.03s WALL ( 12 calls) v_xc : 0.41s CPU 0.75s WALL ( 12 calls) newd : 3.83s CPU 4.04s WALL ( 12 calls) mix_rho : 0.20s CPU 1.26s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.13s WALL ( 250 calls) cegterg : 53.50s CPU 54.38s WALL ( 120 calls) Called by sum_band: sum_band:bec : 0.79s CPU 0.81s WALL ( 120 calls) addusdens : 1.42s CPU 1.44s WALL ( 12 calls) Called by *egterg: h_psi : 25.48s CPU 26.51s WALL ( 453 calls) s_psi : 3.18s CPU 3.23s WALL ( 453 calls) g_psi : 0.05s CPU 0.06s WALL ( 323 calls) cdiaghg : 15.24s CPU 15.17s WALL ( 433 calls) cegterg:over : 4.56s CPU 4.51s WALL ( 323 calls) cegterg:upda : 1.09s CPU 1.17s WALL ( 323 calls) cegterg:last : 0.66s CPU 0.70s WALL ( 120 calls) Called by h_psi: h_psi:vloc : 18.72s CPU 18.98s WALL ( 453 calls) h_psi:vnl : 6.71s CPU 7.44s WALL ( 453 calls) add_vuspsi : 2.49s CPU 2.61s WALL ( 453 calls) General routines calbec : 5.72s CPU 6.28s WALL ( 573 calls) fft : 0.65s CPU 1.59s WALL ( 366 calls) ffts : 0.08s CPU 0.08s WALL ( 96 calls) fftw : 21.34s CPU 21.58s WALL ( 118872 calls) interpolate : 0.18s CPU 0.18s WALL ( 96 calls) Parallel routines fft_scatter : 15.47s CPU 15.47s WALL ( 119334 calls) PWSCF : 1m20.87s CPU 2m 4.98s WALL This run was terminated on: 18:36:37 31Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=