Program PWSCF v.5.1.1 starts on 2Nov2015 at 0: 1:42 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 1067 168 Max 51 36 11 1861 1081 173 Sum 2417 1685 489 89199 51627 8121 bravais-lattice index = 14 lattice parameter (alat) = 10.7034 a.u. unit-cell volume = 1226.2139 (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)= 10.703408 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: 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 ( 1858) G-vector shells 0.00 Mb ( 470) 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 43.2 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 = 4.1 total cpu time spent up to now is 58.0 secs total energy = -584.74935387 Ry Harris-Foulkes estimate = -584.79740821 Ry estimated scf accuracy < 0.15531692 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 63.3 secs total energy = -584.74493550 Ry Harris-Foulkes estimate = -584.76042090 Ry estimated scf accuracy < 0.04999671 Ry iteration # 3 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.14E-05, avg # of iterations = 3.5 total cpu time spent up to now is 69.7 secs total energy = -584.74855131 Ry Harris-Foulkes estimate = -584.75312224 Ry estimated scf accuracy < 0.01913247 Ry iteration # 4 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.73E-05, avg # of iterations = 4.1 total cpu time spent up to now is 75.6 secs total energy = -584.75077065 Ry Harris-Foulkes estimate = -584.75118455 Ry estimated scf accuracy < 0.00333600 Ry iteration # 5 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.77E-06, avg # of iterations = 4.5 total cpu time spent up to now is 81.4 secs total energy = -584.75093387 Ry Harris-Foulkes estimate = -584.75103244 Ry estimated scf accuracy < 0.00112739 Ry iteration # 6 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.61E-06, avg # of iterations = 2.0 total cpu time spent up to now is 86.5 secs total energy = -584.75102547 Ry Harris-Foulkes estimate = -584.75104951 Ry estimated scf accuracy < 0.00006834 Ry iteration # 7 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.76E-08, avg # of iterations = 3.0 total cpu time spent up to now is 92.3 secs total energy = -584.75103508 Ry Harris-Foulkes estimate = -584.75103589 Ry estimated scf accuracy < 0.00000793 Ry iteration # 8 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.13E-08, avg # of iterations = 2.3 total cpu time spent up to now is 98.1 secs total energy = -584.75103656 Ry Harris-Foulkes estimate = -584.75103670 Ry estimated scf accuracy < 0.00000097 Ry iteration # 9 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.38E-09, avg # of iterations = 1.6 total cpu time spent up to now is 102.6 secs total energy = -584.75103665 Ry Harris-Foulkes estimate = -584.75103663 Ry estimated scf accuracy < 0.00000025 Ry iteration # 10 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.56E-10, avg # of iterations = 3.0 total cpu time spent up to now is 109.4 secs total energy = -584.75103674 Ry Harris-Foulkes estimate = -584.75103675 Ry estimated scf accuracy < 0.00000008 Ry iteration # 11 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.10E-10, avg # of iterations = 1.2 total cpu time spent up to now is 113.7 secs total energy = -584.75103673 Ry Harris-Foulkes estimate = -584.75103674 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.69E-11, avg # of iterations = 3.0 total cpu time spent up to now is 120.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6451 PWs) bands (ev): -61.4357 -61.4357 -34.3550 -34.3550 -25.7032 -25.7032 -25.7032 -25.7032 -7.1255 -7.1255 -6.1153 -6.1153 -6.0291 -6.0291 -6.0291 -6.0291 1.0238 1.0238 1.0238 1.0238 1.4120 1.4120 2.7336 2.7336 2.7819 2.7819 2.7819 2.7819 3.3061 3.3061 3.4143 3.4143 3.4143 3.4143 3.7758 3.7758 3.7906 3.7906 3.7906 3.7906 3.8396 3.8396 3.8396 3.8396 4.4155 4.4155 4.5354 4.5354 4.5354 4.5354 4.6539 4.6539 4.6960 4.6960 4.6960 4.6960 4.9669 4.9669 5.0993 5.0993 5.1840 5.1840 5.1840 5.1840 6.2695 6.2695 6.2695 6.2695 6.3035 6.3035 8.3691 8.3691 8.4749 8.4749 8.4749 8.4749 8.5409 8.5409 8.6842 8.6842 8.6842 8.6842 11.8731 11.9722 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): -61.4357 -61.4357 -34.3551 -34.3551 -25.7039 -25.7039 -25.7033 -25.7033 -7.0023 -7.0023 -6.2216 -6.2216 -6.0734 -6.0734 -6.0291 -6.0291 1.1563 1.1563 1.2824 1.2824 1.6153 1.6153 2.4888 2.4888 2.7974 2.7974 2.8362 2.8362 3.0719 3.0719 3.3165 3.3165 3.3259 3.3259 3.3964 3.3964 3.7750 3.7750 3.8324 3.8324 3.8929 3.8929 4.1021 4.1021 4.3195 4.3195 4.4533 4.4533 4.4716 4.4716 4.6352 4.6352 4.6630 4.6630 4.7182 4.7182 5.0088 5.0088 5.0741 5.0741 5.1059 5.1059 5.1995 5.1995 5.8366 5.8366 6.1834 6.1834 6.1847 6.1847 8.1672 8.1672 8.5922 8.5922 8.6888 8.6888 8.8442 8.8442 8.9728 8.9728 9.6960 9.6960 11.7484 11.7484 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): -61.4357 -61.4357 -34.3552 -34.3552 -25.7045 -25.7045 -25.7033 -25.7033 -6.7952 -6.7952 -6.4504 -6.4504 -6.0787 -6.0787 -6.0291 -6.0291 1.3309 1.3309 1.8163 1.8163 1.8707 1.8707 2.0939 2.0939 2.7594 2.7594 2.7790 2.7790 2.8472 2.8472 2.8969 2.8969 3.3015 3.3015 3.3118 3.3118 3.7665 3.7665 3.8726 3.8726 3.9250 3.9250 4.2609 4.2609 4.3414 4.3414 4.3645 4.3645 4.4140 4.4140 4.5575 4.5575 4.6191 4.6191 4.6268 4.6268 5.0680 5.0680 5.0697 5.0697 5.1640 5.1640 5.2361 5.2361 5.4502 5.4502 6.0807 6.0807 6.1124 6.1124 8.1033 8.1033 8.6712 8.6712 8.9368 8.9368 9.0346 9.0346 9.2442 9.2442 10.7601 10.7601 11.5995 11.5995 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): -61.4357 -61.4357 -34.3551 -34.3551 -25.7042 -25.7042 -25.7035 -25.7035 -6.8900 -6.8884 -6.2360 -6.2111 -6.1616 -6.1602 -6.0783 -6.0539 1.3001 1.3330 1.4034 1.4281 1.7592 1.7720 2.3233 2.3356 2.7831 2.7935 2.8433 2.8483 2.9376 2.9807 3.1012 3.1238 3.2777 3.3043 3.3402 3.4061 3.5384 3.5670 3.7173 3.7698 3.9841 3.9987 4.2131 4.2184 4.2617 4.3320 4.3397 4.3705 4.4700 4.5091 4.5405 4.5420 4.6833 4.7308 4.8137 4.8791 4.9085 4.9367 5.0214 5.0336 5.0783 5.1237 5.5073 5.5106 5.5369 5.5393 5.9553 5.9632 6.2262 6.2300 8.3443 8.4395 8.5417 8.6100 8.7458 8.7627 8.8998 9.0674 9.1006 9.2398 10.1603 10.1917 11.9427 12.0286 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): -61.4357 -61.4357 -34.3552 -34.3552 -25.7047 -25.7047 -25.7036 -25.7036 -6.6998 -6.6992 -6.4138 -6.3866 -6.1683 -6.1484 -6.1005 -6.0892 1.4278 1.4607 1.7973 1.8077 1.8493 1.8521 2.1238 2.1786 2.6721 2.7571 2.8050 2.8224 2.8337 2.8455 2.8961 2.8985 3.1559 3.1810 3.2852 3.3039 3.5208 3.6147 3.6311 3.6335 4.0131 4.0216 4.2433 4.2526 4.3283 4.3372 4.3830 4.3860 4.4424 4.4693 4.5198 4.5554 4.6933 4.7215 4.7980 4.8262 4.9246 4.9310 5.0328 5.0407 5.1070 5.1109 5.3302 5.3674 5.6389 5.6414 5.9093 5.9205 6.0656 6.0732 8.3454 8.4733 8.6694 8.7523 8.8805 8.8979 9.0767 9.1167 9.3003 9.5041 10.9916 11.0546 11.7682 11.8256 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): -61.4357 -61.4357 -34.3553 -34.3553 -25.7051 -25.7051 -25.7038 -25.7038 -6.5418 -6.5418 -6.3465 -6.3465 -6.2736 -6.2736 -6.1906 -6.1906 1.5306 1.5306 1.7522 1.7522 1.8281 1.8281 2.4259 2.4259 2.6893 2.6893 2.8384 2.8384 2.8830 2.8830 2.8842 2.8842 2.9142 2.9142 3.2878 3.2878 3.3787 3.3787 3.4159 3.4159 4.0502 4.0502 4.3269 4.3269 4.3296 4.3296 4.3945 4.3945 4.5002 4.5002 4.5144 4.5144 4.5965 4.5965 4.9310 4.9310 5.0215 5.0215 5.0324 5.0324 5.0632 5.0632 5.1550 5.1550 5.7255 5.7255 5.7555 5.7555 6.3302 6.3302 8.5739 8.5739 8.7838 8.7838 8.9722 8.9722 9.3969 9.3969 9.4584 9.4584 11.2602 11.2602 11.2727 11.2728 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): -61.4357 -61.4357 -34.3552 -34.3552 -25.7042 -25.7042 -25.7042 -25.7042 -6.7875 -6.7875 -6.2368 -6.2368 -6.1596 -6.1596 -6.1549 -6.1521 1.4349 1.4349 1.4377 1.4996 1.7698 1.7698 2.1775 2.1775 2.8083 2.8083 2.8279 2.8555 3.0019 3.0019 3.0172 3.0367 3.1953 3.1953 3.2774 3.2774 3.5491 3.5491 3.5829 3.6374 4.1172 4.1172 4.1694 4.1856 4.3090 4.3090 4.3272 4.4382 4.4382 4.4760 4.5327 4.5327 4.7752 4.7752 4.8027 4.8761 4.9627 4.9627 5.0075 5.0396 5.0396 5.1007 5.2079 5.2079 5.8155 5.8155 6.1289 6.1325 6.1325 6.1341 8.5334 8.5334 8.5697 8.7054 8.7756 8.7756 9.2119 9.2119 9.2169 9.3996 10.0510 10.0510 11.7903 11.8314 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): -61.4357 -61.4357 -34.3553 -34.3553 -25.7048 -25.7048 -25.7042 -25.7042 -6.6195 -6.6167 -6.3852 -6.3472 -6.2179 -6.1773 -6.1534 -6.1531 1.4715 1.4983 1.6738 1.6826 1.7180 1.7645 1.9886 2.0326 2.7729 2.8273 2.8323 2.8652 2.9304 2.9482 2.9622 3.0040 3.1174 3.1471 3.2068 3.2289 3.4580 3.5447 3.5710 3.5786 4.0704 4.0712 4.2463 4.2809 4.3166 4.3385 4.3714 4.4395 4.4844 4.4958 4.5004 4.5108 4.7413 4.7703 4.8351 4.8600 4.8924 4.9106 4.9706 4.9953 5.0268 5.0369 5.2524 5.3347 5.9534 5.9597 6.0441 6.0441 6.1119 6.1129 8.5348 8.5606 8.5936 8.7253 8.9392 9.0271 9.2201 9.3186 9.4664 9.6110 10.6364 10.6496 11.2181 11.2199 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): -61.4357 -61.4357 -34.3554 -34.3554 -25.7052 -25.7052 -25.7045 -25.7045 -6.4858 -6.4858 -6.3430 -6.3430 -6.2694 -6.2694 -6.2192 -6.2192 1.4759 1.4759 1.5923 1.5923 1.6637 1.6637 1.9025 1.9025 2.8763 2.8763 2.9241 2.9241 2.9914 2.9914 3.0127 3.0127 3.2024 3.2024 3.2275 3.2275 3.3844 3.3844 3.4354 3.4354 4.1489 4.1489 4.2703 4.2703 4.3566 4.3566 4.4305 4.4305 4.4481 4.4481 4.5225 4.5225 4.6347 4.6347 4.8445 4.8445 4.9401 4.9401 5.0219 5.0219 5.0667 5.0667 5.1224 5.1224 6.0712 6.0712 6.0850 6.0850 6.4316 6.4316 8.4796 8.4796 8.8348 8.8348 9.2268 9.2268 9.4325 9.4325 9.5212 9.5212 10.8117 10.8117 10.8277 10.8278 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): -61.4357 -61.4357 -34.3555 -34.3555 -25.7052 -25.7052 -25.7052 -25.7052 -6.3975 -6.3975 -6.3541 -6.3541 -6.2652 -6.2652 -6.2652 -6.2652 1.3999 1.3999 1.5296 1.5296 1.5296 1.5296 1.5602 1.5602 2.9980 2.9980 2.9980 2.9980 3.1287 3.1287 3.1287 3.1287 3.1429 3.1429 3.3185 3.3185 3.4263 3.4263 3.4263 3.4263 4.1692 4.1692 4.3777 4.3777 4.4029 4.4029 4.4029 4.4029 4.4919 4.4919 4.4919 4.4919 4.7447 4.7447 4.7732 4.7732 4.7732 4.7732 4.9349 4.9349 4.9992 4.9992 4.9992 4.9992 6.4924 6.4924 6.5528 6.5528 6.5528 6.5528 8.7488 8.7488 8.7488 8.7488 9.2073 9.2073 9.3045 9.3045 9.3045 9.3045 10.6004 10.6004 10.6005 10.6007 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 7.4609 ev ! total energy = -584.75103674 Ry Harris-Foulkes estimate = -584.75103674 Ry estimated scf accuracy < 2.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -313.30582763 Ry hartree contribution = 211.82425180 Ry xc contribution = -191.24364635 Ry ewald contribution = -292.02581456 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file TaCu3Se4.save init_run : 7.41s CPU 18.78s WALL ( 1 calls) electrons : 73.56s CPU 77.58s WALL ( 1 calls) Called by init_run: wfcinit : 1.70s CPU 2.94s WALL ( 1 calls) potinit : 0.24s CPU 1.46s WALL ( 1 calls) Called by electrons: c_bands : 60.14s CPU 62.27s WALL ( 13 calls) sum_band : 8.90s CPU 9.18s WALL ( 13 calls) v_of_rho : 0.23s CPU 1.17s WALL ( 13 calls) v_h : 0.04s CPU 0.04s WALL ( 13 calls) v_xc : 0.19s CPU 0.74s WALL ( 13 calls) newd : 4.13s CPU 4.25s WALL ( 13 calls) mix_rho : 0.36s CPU 1.23s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.17s WALL ( 270 calls) cegterg : 57.84s CPU 59.76s WALL ( 130 calls) Called by sum_band: sum_band:bec : 0.81s CPU 0.85s WALL ( 130 calls) addusdens : 1.51s CPU 1.52s WALL ( 13 calls) Called by *egterg: h_psi : 26.61s CPU 27.65s WALL ( 504 calls) s_psi : 3.44s CPU 3.50s WALL ( 504 calls) g_psi : 0.07s CPU 0.06s WALL ( 364 calls) cdiaghg : 17.02s CPU 17.77s WALL ( 484 calls) cegterg:over : 5.07s CPU 5.00s WALL ( 364 calls) cegterg:upda : 1.20s CPU 1.29s WALL ( 364 calls) cegterg:last : 0.71s CPU 0.75s WALL ( 130 calls) Called by h_psi: h_psi:vloc : 19.67s CPU 19.99s WALL ( 504 calls) h_psi:vnl : 6.88s CPU 7.56s WALL ( 504 calls) add_vuspsi : 2.69s CPU 2.84s WALL ( 504 calls) General routines calbec : 5.86s CPU 6.35s WALL ( 634 calls) fft : 0.52s CPU 1.42s WALL ( 397 calls) ffts : 0.03s CPU 0.08s WALL ( 104 calls) fftw : 22.29s CPU 22.57s WALL ( 129324 calls) interpolate : 0.11s CPU 0.18s WALL ( 104 calls) Parallel routines fft_scatter : 15.74s CPU 15.81s WALL ( 129825 calls) PWSCF : 1m29.07s CPU 2m 6.59s WALL This run was terminated on: 0: 3:47 2Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=