Program PWSCF v.5.1.1 starts on 28Oct2015 at 19:24:55 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 1864 1073 168 Max 51 36 11 1869 1089 173 Sum 2417 1685 489 89583 51867 8121 bravais-lattice index = 14 lattice parameter (alat) = 10.7147 a.u. unit-cell volume = 1230.1149 (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)= 10.714746 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: 89583 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 0.35 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 ( 1869) G-vector shells 0.00 Mb ( 482) 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 65.5 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 = 1.93E-04, avg # of iterations = 4.1 total cpu time spent up to now is 82.6 secs total energy = -584.74944634 Ry Harris-Foulkes estimate = -584.79753598 Ry estimated scf accuracy < 0.15548792 Ry iteration # 2 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.22E-04, avg # of iterations = 1.6 total cpu time spent up to now is 87.9 secs total energy = -584.74492069 Ry Harris-Foulkes estimate = -584.76057486 Ry estimated scf accuracy < 0.05053247 Ry iteration # 3 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.22E-05, avg # of iterations = 3.3 total cpu time spent up to now is 94.1 secs total energy = -584.74847143 Ry Harris-Foulkes estimate = -584.75327774 Ry estimated scf accuracy < 0.02000543 Ry iteration # 4 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.86E-05, avg # of iterations = 3.3 total cpu time spent up to now is 99.8 secs total energy = -584.75081674 Ry Harris-Foulkes estimate = -584.75120341 Ry estimated scf accuracy < 0.00321780 Ry iteration # 5 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.60E-06, avg # of iterations = 4.5 total cpu time spent up to now is 105.6 secs total energy = -584.75096834 Ry Harris-Foulkes estimate = -584.75106349 Ry estimated scf accuracy < 0.00110714 Ry iteration # 6 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.58E-06, avg # of iterations = 4.7 total cpu time spent up to now is 112.3 secs total energy = -584.75105643 Ry Harris-Foulkes estimate = -584.75108186 Ry estimated scf accuracy < 0.00007069 Ry iteration # 7 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.01E-07, avg # of iterations = 2.2 total cpu time spent up to now is 118.2 secs total energy = -584.75106657 Ry Harris-Foulkes estimate = -584.75106719 Ry estimated scf accuracy < 0.00000748 Ry iteration # 8 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.07E-08, avg # of iterations = 2.2 total cpu time spent up to now is 124.0 secs total energy = -584.75106797 Ry Harris-Foulkes estimate = -584.75106809 Ry estimated scf accuracy < 0.00000088 Ry iteration # 9 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.26E-09, avg # of iterations = 1.7 total cpu time spent up to now is 129.1 secs total energy = -584.75106806 Ry Harris-Foulkes estimate = -584.75106803 Ry estimated scf accuracy < 0.00000022 Ry iteration # 10 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.08E-10, avg # of iterations = 3.0 total cpu time spent up to now is 136.2 secs total energy = -584.75106814 Ry Harris-Foulkes estimate = -584.75106815 Ry estimated scf accuracy < 0.00000007 Ry iteration # 11 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.99E-11, avg # of iterations = 1.2 total cpu time spent up to now is 141.0 secs total energy = -584.75106813 Ry Harris-Foulkes estimate = -584.75106814 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.43E-11, avg # of iterations = 3.0 total cpu time spent up to now is 147.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6451 PWs) bands (ev): -61.4570 -61.4570 -34.3795 -34.3795 -25.7314 -25.7314 -25.7314 -25.7314 -7.1690 -7.1690 -6.1619 -6.1619 -6.0736 -6.0736 -6.0736 -6.0736 0.9772 0.9772 0.9772 0.9772 1.3872 1.3872 2.6858 2.6858 2.7361 2.7361 2.7361 2.7361 3.2614 3.2614 3.3705 3.3705 3.3705 3.3705 3.7452 3.7452 3.7616 3.7616 3.7616 3.7616 3.8113 3.8113 3.8113 3.8113 4.3726 4.3726 4.5002 4.5002 4.5002 4.5002 4.6168 4.6168 4.6506 4.6506 4.6506 4.6506 4.9428 4.9428 5.0694 5.0694 5.1503 5.1503 5.1503 5.1503 6.2138 6.2138 6.2138 6.2138 6.2492 6.2492 8.3567 8.3567 8.4594 8.4594 8.4594 8.4594 8.4987 8.4987 8.6657 8.6657 8.6657 8.6657 11.9302 11.9311 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 ( 6495 PWs) bands (ev): -61.4570 -61.4570 -34.3797 -34.3797 -25.7321 -25.7321 -25.7315 -25.7315 -7.0474 -7.0474 -6.2656 -6.2656 -6.1185 -6.1185 -6.0736 -6.0736 1.1069 1.1069 1.2355 1.2355 1.5871 1.5871 2.4430 2.4430 2.7512 2.7512 2.7908 2.7908 3.0322 3.0322 3.2750 3.2750 3.2879 3.2879 3.3568 3.3568 3.7420 3.7420 3.8017 3.8017 3.8634 3.8634 4.0753 4.0753 4.2836 4.2836 4.4163 4.4163 4.4363 4.4363 4.5989 4.5989 4.6207 4.6207 4.6780 4.6780 4.9770 4.9770 5.0410 5.0410 5.0708 5.0708 5.1664 5.1664 5.7870 5.7870 6.1371 6.1371 6.1373 6.1373 8.1480 8.1480 8.5731 8.5731 8.6701 8.6701 8.8270 8.8270 8.9467 8.9467 9.6550 9.6550 11.7192 11.7192 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): -61.4570 -61.4570 -34.3798 -34.3798 -25.7327 -25.7327 -25.7315 -25.7315 -6.8457 -6.8457 -6.4878 -6.4878 -6.1244 -6.1244 -6.0737 -6.0737 1.2768 1.2768 1.7678 1.7678 1.8326 1.8326 2.0497 2.0497 2.7262 2.7262 2.7554 2.7554 2.8022 2.8022 2.8526 2.8526 3.2570 3.2570 3.2679 3.2679 3.7296 3.7296 3.8371 3.8371 3.8967 3.8967 4.2273 4.2273 4.3145 4.3145 4.3304 4.3304 4.3811 4.3811 4.5213 4.5213 4.5854 4.5854 4.5902 4.5902 5.0246 5.0246 5.0246 5.0246 5.1322 5.1322 5.2037 5.2037 5.4057 5.4057 6.0403 6.0403 6.0727 6.0727 8.0841 8.0841 8.6560 8.6560 8.9153 8.9153 9.0164 9.0164 9.2150 9.2150 10.7084 10.7084 11.5641 11.5641 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 ( 6500 PWs) bands (ev): -61.4570 -61.4570 -34.3798 -34.3798 -25.7324 -25.7324 -25.7318 -25.7318 -6.9362 -6.9347 -6.2808 -6.2565 -6.2042 -6.2032 -6.1224 -6.0983 1.2509 1.2841 1.3552 1.3803 1.7282 1.7411 2.2793 2.2919 2.7361 2.7457 2.7987 2.8042 2.9039 2.9455 3.0614 3.0831 3.2366 3.2642 3.3015 3.3690 3.5011 3.5283 3.6818 3.7349 3.9557 3.9710 4.1826 4.1903 4.2309 4.2955 4.3052 4.3384 4.4351 4.4727 4.5052 4.5055 4.6425 4.6920 4.7749 4.8387 4.8642 4.9003 4.9864 4.9976 5.0471 5.0888 5.4656 5.4753 5.4952 5.5035 5.9146 5.9215 6.1804 6.1843 8.3240 8.4202 8.5237 8.5910 8.7283 8.7454 8.8758 9.0481 9.0815 9.2159 10.1167 10.1484 11.8988 11.9848 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): -61.4570 -61.4570 -34.3798 -34.3798 -25.7329 -25.7329 -25.7318 -25.7318 -6.7507 -6.7501 -6.4530 -6.4258 -6.2131 -6.1934 -6.1438 -6.1323 1.3778 1.4108 1.7518 1.7599 1.8067 1.8127 2.0806 2.1354 2.6430 2.7232 2.7717 2.7829 2.7887 2.8122 2.8563 2.8575 3.1117 3.1368 3.2405 3.2592 3.4816 3.5766 3.5933 3.5958 3.9837 3.9927 4.2113 4.2190 4.2959 4.3062 4.3510 4.3569 4.4111 4.4355 4.4852 4.5201 4.6586 4.6847 4.7583 4.7835 4.8844 4.8873 4.9916 5.0022 5.0725 5.0777 5.2864 5.3247 5.6039 5.6065 5.8689 5.8804 6.0325 6.0396 8.3264 8.4528 8.6501 8.7340 8.8626 8.8754 9.0602 9.1030 9.2773 9.4801 10.9421 11.0051 11.7261 11.7819 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): -61.4570 -61.4570 -34.3800 -34.3800 -25.7334 -25.7334 -25.7322 -25.7322 -6.5951 -6.5951 -6.3905 -6.3905 -6.3160 -6.3160 -6.2292 -6.2292 1.4932 1.4932 1.7050 1.7050 1.7822 1.7822 2.3726 2.3726 2.6558 2.6558 2.7980 2.7980 2.8383 2.8383 2.8440 2.8440 2.8854 2.8854 3.2424 3.2424 3.3381 3.3381 3.3766 3.3766 4.0191 4.0191 4.2944 4.2944 4.2950 4.2950 4.3630 4.3630 4.4665 4.4665 4.4848 4.4848 4.5600 4.5600 4.8991 4.8991 4.9780 4.9780 4.9937 4.9937 5.0234 5.0234 5.1088 5.1088 5.6877 5.6877 5.7164 5.7164 6.3036 6.3036 8.5575 8.5575 8.7569 8.7569 8.9528 8.9528 9.3806 9.3806 9.4432 9.4432 11.2044 11.2044 11.2181 11.2182 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 ( 6493 PWs) bands (ev): -61.4570 -61.4570 -34.3799 -34.3799 -25.7324 -25.7324 -25.7324 -25.7324 -6.8346 -6.8346 -6.2822 -6.2822 -6.2022 -6.2022 -6.1984 -6.1955 1.3872 1.3872 1.3898 1.4523 1.7407 1.7407 2.1359 2.1359 2.7618 2.7618 2.7812 2.8097 2.9618 2.9618 2.9775 2.9983 3.1583 3.1583 3.2384 3.2384 3.5109 3.5109 3.5456 3.6000 4.0879 4.0879 4.1404 4.1558 4.2744 4.2744 4.2942 4.4031 4.4031 4.4421 4.4980 4.4980 4.7331 4.7331 4.7572 4.8326 4.9306 4.9306 4.9686 5.0027 5.0027 5.0610 5.1674 5.1674 5.7821 5.7821 6.0871 6.0913 6.0913 6.0927 8.5166 8.5166 8.5539 8.6873 8.7585 8.7585 9.1894 9.1894 9.1964 9.3772 10.0075 10.0075 11.7444 11.7800 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): -61.4570 -61.4570 -34.3799 -34.3799 -25.7330 -25.7330 -25.7324 -25.7324 -6.6702 -6.6676 -6.4258 -6.3880 -6.2617 -6.2214 -6.1964 -6.1964 1.4240 1.4513 1.6371 1.6483 1.6748 1.7244 1.9505 1.9941 2.7314 2.7786 2.7880 2.8205 2.8943 2.9041 2.9253 2.9746 3.0740 3.1033 3.1621 3.1842 3.4178 3.5067 3.5326 3.5405 4.0398 4.0415 4.2138 4.2486 4.2834 4.3060 4.3392 4.4059 4.4494 4.4623 4.4661 4.4766 4.7068 4.7274 4.7927 4.8223 4.8479 4.8677 4.9296 4.9580 4.9885 5.0013 5.2058 5.2890 5.9192 5.9249 6.0112 6.0116 6.0778 6.0785 8.5181 8.5425 8.5764 8.7071 8.9227 9.0105 9.2035 9.3017 9.4434 9.5876 10.5876 10.5995 11.1758 11.1774 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 ( 6472 PWs) bands (ev): -61.4570 -61.4570 -34.3800 -34.3800 -25.7334 -25.7334 -25.7327 -25.7327 -6.5378 -6.5378 -6.3873 -6.3873 -6.3119 -6.3119 -6.2596 -6.2596 1.4407 1.4407 1.5521 1.5521 1.6233 1.6233 1.8682 1.8682 2.8276 2.8276 2.8751 2.8751 2.9490 2.9490 2.9707 2.9707 3.1671 3.1671 3.1822 3.1822 3.3453 3.3453 3.3962 3.3962 4.1163 4.1163 4.2372 4.2372 4.3226 4.3226 4.3986 4.3986 4.4143 4.4143 4.4884 4.4884 4.5975 4.5975 4.8079 4.8079 4.8973 4.8973 4.9780 4.9780 5.0194 5.0194 5.0784 5.0784 6.0388 6.0388 6.0520 6.0520 6.4020 6.4020 8.4637 8.4637 8.8190 8.8190 9.2073 9.2073 9.4146 9.4146 9.5036 9.5036 10.7626 10.7626 10.7773 10.7774 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): -61.4570 -61.4570 -34.3801 -34.3801 -25.7334 -25.7334 -25.7334 -25.7334 -6.4475 -6.4475 -6.3989 -6.3989 -6.3079 -6.3079 -6.3079 -6.3079 1.3616 1.3616 1.4923 1.4923 1.4923 1.4923 1.5384 1.5384 2.9474 2.9474 2.9474 2.9474 3.0839 3.0839 3.0839 3.0839 3.0969 3.0969 3.2793 3.2793 3.3883 3.3883 3.3883 3.3883 4.1354 4.1354 4.3445 4.3445 4.3673 4.3673 4.3673 4.3673 4.4574 4.4574 4.4574 4.4574 4.7157 4.7157 4.7301 4.7301 4.7301 4.7301 4.8921 4.8921 4.9504 4.9504 4.9504 4.9504 6.4603 6.4603 6.5196 6.5196 6.5196 6.5196 8.7382 8.7382 8.7382 8.7382 9.1840 9.1840 9.2813 9.2813 9.2813 9.2813 10.5612 10.5612 10.5613 10.5613 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 7.4184 ev ! total energy = -584.75106814 Ry Harris-Foulkes estimate = -584.75106814 Ry estimated scf accuracy < 2.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -315.23560446 Ry hartree contribution = 212.70056771 Ry xc contribution = -191.25705777 Ry ewald contribution = -290.95897362 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file TaCu3Se4.save init_run : 8.15s CPU 31.44s WALL ( 1 calls) electrons : 77.93s CPU 82.77s WALL ( 1 calls) Called by init_run: wfcinit : 1.88s CPU 4.69s WALL ( 1 calls) potinit : 0.56s CPU 2.57s WALL ( 1 calls) Called by electrons: c_bands : 63.40s CPU 64.82s WALL ( 13 calls) sum_band : 9.39s CPU 10.13s WALL ( 13 calls) v_of_rho : 0.45s CPU 1.30s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.44s CPU 0.82s WALL ( 13 calls) newd : 4.31s CPU 4.77s WALL ( 13 calls) mix_rho : 0.54s CPU 1.92s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.14s WALL ( 270 calls) cegterg : 61.05s CPU 62.20s WALL ( 130 calls) Called by sum_band: sum_band:bec : 0.86s CPU 0.91s WALL ( 130 calls) addusdens : 1.60s CPU 1.62s WALL ( 13 calls) Called by *egterg: h_psi : 27.46s CPU 29.05s WALL ( 518 calls) s_psi : 3.58s CPU 3.65s WALL ( 518 calls) g_psi : 0.05s CPU 0.06s WALL ( 378 calls) cdiaghg : 18.59s CPU 20.05s WALL ( 498 calls) cegterg:over : 5.22s CPU 5.14s WALL ( 378 calls) cegterg:upda : 1.25s CPU 1.34s WALL ( 378 calls) cegterg:last : 0.75s CPU 0.78s WALL ( 130 calls) Called by h_psi: h_psi:vloc : 20.39s CPU 20.75s WALL ( 518 calls) h_psi:vnl : 7.00s CPU 8.19s WALL ( 518 calls) add_vuspsi : 2.76s CPU 2.90s WALL ( 518 calls) General routines calbec : 5.98s CPU 6.93s WALL ( 648 calls) fft : 0.93s CPU 2.77s WALL ( 397 calls) ffts : 0.04s CPU 0.16s WALL ( 104 calls) fftw : 23.03s CPU 23.35s WALL ( 129284 calls) interpolate : 0.17s CPU 0.58s WALL ( 104 calls) Parallel routines fft_scatter : 16.52s CPU 16.71s WALL ( 129785 calls) PWSCF : 1m33.63s CPU 2m36.15s WALL This run was terminated on: 19:27:29 28Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=