Program PWSCF v.5.1.1 starts on 2Nov2015 at 1:51:12 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 1856 1073 168 Max 51 36 11 1861 1087 173 Sum 2417 1685 489 89199 51867 8121 bravais-lattice index = 14 lattice parameter (alat) = 10.7053 a.u. unit-cell volume = 1226.8635 (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)= 10.705298 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: 89199 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 51867 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.36 Mb ( 280, 84) NL pseudopotentials 0.35 Mb ( 140, 164) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1858) G-vector shells 0.00 Mb ( 468) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.44 Mb ( 280, 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 43.0 secs per-process dynamical memory: 48.5 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 = 1.92E-04, avg # of iterations = 4.0 total cpu time spent up to now is 57.5 secs total energy = -584.74942357 Ry Harris-Foulkes estimate = -584.79746972 Ry estimated scf accuracy < 0.15532888 Ry iteration # 2 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.22E-04, avg # of iterations = 1.1 total cpu time spent up to now is 62.5 secs total energy = -584.74506135 Ry Harris-Foulkes estimate = -584.76048780 Ry estimated scf accuracy < 0.04982303 Ry iteration # 3 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.12E-05, avg # of iterations = 3.2 total cpu time spent up to now is 68.7 secs total energy = -584.74865588 Ry Harris-Foulkes estimate = -584.75319073 Ry estimated scf accuracy < 0.01899945 Ry iteration # 4 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.71E-05, avg # of iterations = 4.0 total cpu time spent up to now is 74.6 secs total energy = -584.75085871 Ry Harris-Foulkes estimate = -584.75127463 Ry estimated scf accuracy < 0.00334821 Ry iteration # 5 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.78E-06, avg # of iterations = 4.4 total cpu time spent up to now is 80.3 secs total energy = -584.75102297 Ry Harris-Foulkes estimate = -584.75112128 Ry estimated scf accuracy < 0.00112815 Ry iteration # 6 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.61E-06, avg # of iterations = 3.3 total cpu time spent up to now is 86.3 secs total energy = -584.75111481 Ry Harris-Foulkes estimate = -584.75113808 Ry estimated scf accuracy < 0.00006628 Ry iteration # 7 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.47E-08, avg # of iterations = 2.3 total cpu time spent up to now is 91.7 secs total energy = -584.75112412 Ry Harris-Foulkes estimate = -584.75112492 Ry estimated scf accuracy < 0.00000790 Ry iteration # 8 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.13E-08, avg # of iterations = 2.2 total cpu time spent up to now is 97.5 secs total energy = -584.75112559 Ry Harris-Foulkes estimate = -584.75112572 Ry estimated scf accuracy < 0.00000091 Ry iteration # 9 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.31E-09, avg # of iterations = 1.7 total cpu time spent up to now is 102.0 secs total energy = -584.75112568 Ry Harris-Foulkes estimate = -584.75112565 Ry estimated scf accuracy < 0.00000024 Ry iteration # 10 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.37E-10, avg # of iterations = 3.1 total cpu time spent up to now is 108.9 secs total energy = -584.75112576 Ry Harris-Foulkes estimate = -584.75112578 Ry estimated scf accuracy < 0.00000007 Ry iteration # 11 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.02E-10, avg # of iterations = 1.2 total cpu time spent up to now is 113.1 secs total energy = -584.75112576 Ry Harris-Foulkes estimate = -584.75112576 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.56E-11, avg # of iterations = 3.5 total cpu time spent up to now is 120.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6451 PWs) bands (ev): -61.4438 -61.4438 -34.3627 -34.3627 -25.7106 -25.7106 -25.7106 -25.7106 -7.1292 -7.1292 -6.1202 -6.1202 -6.0342 -6.0342 -6.0342 -6.0342 1.0205 1.0205 1.0205 1.0205 1.4076 1.4076 2.7296 2.7296 2.7779 2.7779 2.7779 2.7779 3.3017 3.3017 3.4099 3.4099 3.4099 3.4099 3.7706 3.7706 3.7858 3.7858 3.7858 3.7858 3.8351 3.8351 3.8351 3.8351 4.4105 4.4105 4.5306 4.5306 4.5306 4.5306 4.6492 4.6492 4.6908 4.6908 4.6908 4.6908 4.9616 4.9616 5.0941 5.0941 5.1789 5.1789 5.1789 5.1789 6.2633 6.2633 6.2633 6.2633 6.2974 6.2974 8.3624 8.3624 8.4679 8.4679 8.4679 8.4679 8.5329 8.5329 8.6773 8.6773 8.6773 8.6773 11.8651 11.9639 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): -61.4438 -61.4438 -34.3629 -34.3629 -25.7113 -25.7113 -25.7107 -25.7107 -7.0062 -7.0062 -6.2264 -6.2264 -6.0783 -6.0783 -6.0341 -6.0341 1.1529 1.1529 1.2790 1.2790 1.6108 1.6108 2.4849 2.4849 2.7933 2.7933 2.8321 2.8321 3.0677 3.0677 3.3120 3.3120 3.3214 3.3214 3.3919 3.3919 3.7698 3.7698 3.8272 3.8272 3.8886 3.8886 4.0975 4.0975 4.3148 4.3148 4.4485 4.4485 4.4669 4.4669 4.6305 4.6305 4.6579 4.6579 4.7132 4.7132 5.0035 5.0035 5.0689 5.0689 5.1007 5.1007 5.1943 5.1943 5.8306 5.8306 6.1773 6.1773 6.1786 6.1786 8.1605 8.1605 8.5851 8.5851 8.6817 8.6817 8.8371 8.8371 8.9654 8.9654 9.6877 9.6877 11.7407 11.7407 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): -61.4438 -61.4438 -34.3630 -34.3630 -25.7120 -25.7120 -25.7107 -25.7107 -6.7993 -6.7993 -6.4549 -6.4549 -6.0837 -6.0837 -6.0341 -6.0341 1.3273 1.3273 1.8127 1.8127 1.8660 1.8660 2.0899 2.0899 2.7555 2.7555 2.7742 2.7742 2.8431 2.8431 2.8928 2.8928 3.2973 3.2973 3.3075 3.3075 3.7611 3.7611 3.8671 3.8671 3.9207 3.9207 4.2564 4.2564 4.3367 4.3367 4.3599 4.3599 4.4094 4.4094 4.5528 4.5528 4.6144 4.6144 4.6220 4.6220 5.0628 5.0628 5.0644 5.0644 5.1585 5.1585 5.2307 5.2307 5.4445 5.4445 6.0746 6.0746 6.1063 6.1063 8.0964 8.0964 8.6641 8.6641 8.9295 8.9295 9.0273 9.0273 9.2365 9.2365 10.7516 10.7516 11.5924 11.5924 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): -61.4438 -61.4438 -34.3629 -34.3629 -25.7116 -25.7116 -25.7110 -25.7110 -6.8940 -6.8924 -6.2407 -6.2159 -6.1664 -6.1650 -6.0832 -6.0589 1.2965 1.3294 1.3998 1.4245 1.7546 1.7673 2.3195 2.3318 2.7791 2.7895 2.8393 2.8442 2.9334 2.9765 3.0970 3.1196 3.2733 3.2998 3.3356 3.4014 3.5335 3.5621 3.7121 3.7645 3.9797 3.9943 4.2085 4.2135 4.2570 4.3273 4.3350 4.3659 4.4654 4.5044 4.5358 4.5372 4.6783 4.7259 4.8085 4.8740 4.9033 4.9315 5.0163 5.0283 5.0728 5.1183 5.5017 5.5051 5.5312 5.5338 5.9495 5.9573 6.2201 6.2238 8.3374 8.4324 8.5344 8.6030 8.7388 8.7557 8.8921 9.0601 9.0933 9.2322 10.1518 10.1832 11.9346 12.0206 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): -61.4438 -61.4438 -34.3630 -34.3630 -25.7122 -25.7122 -25.7111 -25.7111 -6.7040 -6.7034 -6.4184 -6.3912 -6.1731 -6.1533 -6.1055 -6.0941 1.4240 1.4569 1.7934 1.8041 1.8451 1.8477 2.1196 2.1744 2.6679 2.7529 2.8006 2.8182 2.8296 2.8412 2.8920 2.8944 3.1517 3.1768 3.2809 3.2997 3.5158 3.6095 3.6260 3.6284 4.0087 4.0171 4.2387 4.2480 4.3237 4.3326 4.3783 4.3812 4.4377 4.4646 4.5151 4.5506 4.6885 4.7166 4.7930 4.8210 4.9195 4.9259 5.0275 5.0354 5.1015 5.1055 5.3247 5.3618 5.6333 5.6358 5.9034 5.9146 6.0596 6.0672 8.3383 8.4661 8.6622 8.7452 8.8732 8.8905 9.0694 9.1093 9.2925 9.4962 10.9829 11.0459 11.7594 11.8167 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 ( 6496 PWs) bands (ev): -61.4438 -61.4438 -34.3632 -34.3632 -25.7127 -25.7127 -25.7114 -25.7114 -6.5462 -6.5462 -6.3511 -6.3511 -6.2784 -6.2784 -6.1954 -6.1954 1.5264 1.5264 1.7485 1.7485 1.8244 1.8244 2.4210 2.4210 2.6851 2.6851 2.8342 2.8342 2.8787 2.8787 2.8801 2.8801 2.9098 2.9098 3.2835 3.2835 3.3738 3.3738 3.4108 3.4108 4.0457 4.0457 4.3220 4.3220 4.3248 4.3248 4.3894 4.3894 4.4954 4.4954 4.5094 4.5094 4.5916 4.5916 4.9256 4.9256 5.0162 5.0162 5.0270 5.0270 5.0578 5.0578 5.1497 5.1497 5.7196 5.7196 5.7497 5.7497 6.3239 6.3239 8.5669 8.5669 8.7760 8.7760 8.9645 8.9645 9.3892 9.3892 9.4507 9.4507 11.2522 11.2522 11.2648 11.2648 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): -61.4438 -61.4438 -34.3630 -34.3630 -25.7117 -25.7117 -25.7117 -25.7117 -6.7916 -6.7916 -6.2416 -6.2416 -6.1644 -6.1644 -6.1598 -6.1569 1.4313 1.4313 1.4341 1.4960 1.7651 1.7651 2.1738 2.1738 2.8043 2.8043 2.8238 2.8514 2.9977 2.9977 3.0130 3.0325 3.1906 3.1906 3.2729 3.2729 3.5442 3.5442 3.5781 3.6324 4.1126 4.1126 4.1647 4.1811 4.3043 4.3043 4.3225 4.4335 4.4335 4.4714 4.5280 4.5280 4.7701 4.7701 4.7976 4.8710 4.9573 4.9573 5.0023 5.0343 5.0343 5.0955 5.2025 5.2025 5.8098 5.8098 6.1228 6.1265 6.1265 6.1280 8.5262 8.5262 8.5623 8.6980 8.7686 8.7686 9.2044 9.2044 9.2094 9.3920 10.0430 10.0430 11.7811 11.8184 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 ( 6456 PWs) bands (ev): -61.4438 -61.4438 -34.3631 -34.3631 -25.7123 -25.7123 -25.7117 -25.7117 -6.6238 -6.6210 -6.3897 -6.3519 -6.2226 -6.1821 -6.1583 -6.1580 1.4678 1.4947 1.6697 1.6784 1.7142 1.7606 1.9845 2.0285 2.7689 2.8232 2.8283 2.8612 2.9260 2.9441 2.9579 2.9993 3.1131 3.1427 3.2026 3.2247 3.4530 3.5397 3.5660 3.5736 4.0659 4.0668 4.2418 4.2763 4.3120 4.3338 4.3667 4.4348 4.4797 4.4911 4.4957 4.5061 4.7363 4.7651 4.8299 4.8549 4.8873 4.9054 4.9655 4.9899 5.0217 5.0316 5.2469 5.3293 5.9476 5.9538 6.0381 6.0382 6.1059 6.1069 8.5274 8.5532 8.5862 8.7179 8.9321 9.0200 9.2126 9.3110 9.4585 9.6031 10.6282 10.6414 11.2096 11.2113 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): -61.4438 -61.4438 -34.3632 -34.3632 -25.7126 -25.7126 -25.7120 -25.7120 -6.4903 -6.4903 -6.3476 -6.3476 -6.2742 -6.2742 -6.2240 -6.2240 1.4719 1.4719 1.5886 1.5886 1.6600 1.6600 1.8982 1.8982 2.8722 2.8722 2.9200 2.9200 2.9873 2.9873 3.0087 3.0087 3.1976 3.1976 3.2233 3.2233 3.3795 3.3795 3.4305 3.4305 4.1444 4.1444 4.2657 4.2657 4.3519 4.3519 4.4258 4.4258 4.4434 4.4434 4.5179 4.5179 4.6298 4.6298 4.8393 4.8393 4.9347 4.9347 5.0166 5.0166 5.0615 5.0615 5.1171 5.1171 6.0652 6.0652 6.0790 6.0790 6.4252 6.4252 8.4725 8.4725 8.8271 8.8271 9.2192 9.2192 9.4248 9.4248 9.5135 9.5135 10.8034 10.8035 10.8195 10.8196 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): -61.4438 -61.4438 -34.3633 -34.3633 -25.7127 -25.7127 -25.7127 -25.7127 -6.4021 -6.4021 -6.3587 -6.3587 -6.2700 -6.2700 -6.2700 -6.2700 1.3963 1.3963 1.5259 1.5259 1.5259 1.5259 1.5557 1.5557 2.9938 2.9938 2.9938 2.9938 3.1247 3.1247 3.1247 3.1247 3.1388 3.1388 3.3137 3.3137 3.4214 3.4214 3.4214 3.4214 4.1646 4.1646 4.3730 4.3730 4.3983 4.3983 4.3983 4.3983 4.4872 4.4872 4.4872 4.4872 4.7398 4.7398 4.7679 4.7679 4.7679 4.7679 4.9296 4.9296 4.9941 4.9941 4.9941 4.9941 6.4860 6.4860 6.5463 6.5463 6.5463 6.5463 8.7411 8.7411 8.7411 8.7411 9.2000 9.2000 9.2972 9.2972 9.2972 9.2972 10.5918 10.5918 10.5918 10.5918 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 7.4529 ev ! total energy = -584.75112576 Ry Harris-Foulkes estimate = -584.75112576 Ry estimated scf accuracy < 3.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -313.38429396 Ry hartree contribution = 211.84893166 Ry xc contribution = -191.24149803 Ry ewald contribution = -291.97426543 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file TaCu3Se4.save init_run : 6.94s CPU 17.28s WALL ( 1 calls) electrons : 73.69s CPU 77.58s WALL ( 1 calls) Called by init_run: wfcinit : 1.71s CPU 3.01s WALL ( 1 calls) potinit : 0.50s CPU 1.52s WALL ( 1 calls) Called by electrons: c_bands : 60.48s CPU 62.08s WALL ( 13 calls) sum_band : 8.79s CPU 9.16s WALL ( 13 calls) v_of_rho : 0.25s CPU 0.91s WALL ( 13 calls) v_h : 0.01s CPU 0.02s WALL ( 13 calls) v_xc : 0.23s CPU 0.55s WALL ( 13 calls) newd : 4.18s CPU 4.31s WALL ( 13 calls) mix_rho : 0.40s CPU 1.31s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.17s WALL ( 270 calls) cegterg : 58.29s CPU 59.72s WALL ( 130 calls) Called by sum_band: sum_band:bec : 0.83s CPU 0.86s WALL ( 130 calls) addusdens : 1.51s CPU 1.51s WALL ( 13 calls) Called by *egterg: h_psi : 26.55s CPU 27.60s WALL ( 510 calls) s_psi : 3.43s CPU 3.50s WALL ( 510 calls) g_psi : 0.07s CPU 0.06s WALL ( 370 calls) cdiaghg : 17.43s CPU 17.72s WALL ( 490 calls) cegterg:over : 5.16s CPU 5.09s WALL ( 370 calls) cegterg:upda : 1.26s CPU 1.41s WALL ( 370 calls) cegterg:last : 0.73s CPU 0.76s WALL ( 130 calls) Called by h_psi: h_psi:vloc : 19.74s CPU 20.06s WALL ( 510 calls) h_psi:vnl : 6.75s CPU 7.45s WALL ( 510 calls) add_vuspsi : 2.62s CPU 2.79s WALL ( 510 calls) General routines calbec : 5.75s CPU 6.25s WALL ( 640 calls) fft : 0.82s CPU 1.42s WALL ( 397 calls) ffts : 0.08s CPU 0.08s WALL ( 104 calls) fftw : 22.66s CPU 22.64s WALL ( 129396 calls) interpolate : 0.20s CPU 0.20s WALL ( 104 calls) Parallel routines fft_scatter : 16.52s CPU 16.31s WALL ( 129897 calls) PWSCF : 1m28.90s CPU 2m 7.14s WALL This run was terminated on: 1:53:19 2Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=