Program PWSCF v.5.1.1 starts on 28Oct2015 at 22:46:59 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 1083 173 Sum 2409 1685 489 88951 51627 8121 bravais-lattice index = 14 lattice parameter (alat) = 10.6958 a.u. unit-cell volume = 1223.6178 (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)= 10.695849 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: 88951 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 ( 474) 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 43.5 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 = 1.93E-04, avg # of iterations = 4.0 total cpu time spent up to now is 58.1 secs total energy = -584.74884248 Ry Harris-Foulkes estimate = -584.79720508 Ry estimated scf accuracy < 0.15599766 Ry iteration # 2 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.23E-04, avg # of iterations = 1.1 total cpu time spent up to now is 62.8 secs total energy = -584.74455844 Ry Harris-Foulkes estimate = -584.76016964 Ry estimated scf accuracy < 0.05060120 Ry iteration # 3 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.23E-05, avg # of iterations = 3.3 total cpu time spent up to now is 69.1 secs total energy = -584.74806895 Ry Harris-Foulkes estimate = -584.75286516 Ry estimated scf accuracy < 0.01990304 Ry iteration # 4 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.84E-05, avg # of iterations = 4.0 total cpu time spent up to now is 74.9 secs total energy = -584.75039972 Ry Harris-Foulkes estimate = -584.75080676 Ry estimated scf accuracy < 0.00331410 Ry iteration # 5 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.73E-06, avg # of iterations = 5.7 total cpu time spent up to now is 83.4 secs total energy = -584.75056016 Ry Harris-Foulkes estimate = -584.75065912 Ry estimated scf accuracy < 0.00112684 Ry iteration # 6 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.61E-06, avg # of iterations = 2.3 total cpu time spent up to now is 88.7 secs total energy = -584.75065021 Ry Harris-Foulkes estimate = -584.75067527 Ry estimated scf accuracy < 0.00006969 Ry iteration # 7 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.96E-08, avg # of iterations = 2.9 total cpu time spent up to now is 94.5 secs total energy = -584.75066045 Ry Harris-Foulkes estimate = -584.75066109 Ry estimated scf accuracy < 0.00000758 Ry iteration # 8 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.08E-08, avg # of iterations = 2.3 total cpu time spent up to now is 100.8 secs total energy = -584.75066185 Ry Harris-Foulkes estimate = -584.75066198 Ry estimated scf accuracy < 0.00000091 Ry iteration # 9 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.30E-09, avg # of iterations = 1.8 total cpu time spent up to now is 105.5 secs total energy = -584.75066195 Ry Harris-Foulkes estimate = -584.75066191 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 = 3.1 total cpu time spent up to now is 112.4 secs total energy = -584.75066202 Ry Harris-Foulkes estimate = -584.75066204 Ry estimated scf accuracy < 0.00000007 Ry iteration # 11 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.95E-11, avg # of iterations = 1.2 total cpu time spent up to now is 116.8 secs total energy = -584.75066202 Ry Harris-Foulkes estimate = -584.75066203 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.22E-11, avg # of iterations = 3.0 total cpu time spent up to now is 123.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6451 PWs) bands (ev): -61.4033 -61.4033 -34.3238 -34.3238 -25.6733 -25.6733 -25.6733 -25.6733 -7.1105 -7.1105 -6.0956 -6.0956 -6.0089 -6.0089 -6.0089 -6.0089 1.0373 1.0373 1.0373 1.0373 1.4295 1.4295 2.7496 2.7496 2.7978 2.7978 2.7978 2.7978 3.3236 3.3236 3.4319 3.4319 3.4319 3.4319 3.7965 3.7965 3.8096 3.8096 3.8096 3.8096 3.8580 3.8580 3.8580 3.8580 4.4354 4.4354 4.5545 4.5545 4.5545 4.5545 4.6731 4.6731 4.7167 4.7167 4.7167 4.7167 4.9883 4.9883 5.1201 5.1201 5.2048 5.2048 5.2048 5.2048 6.2942 6.2942 6.2942 6.2942 6.3282 6.3282 8.3956 8.3956 8.5031 8.5031 8.5031 8.5031 8.5729 8.5729 8.7120 8.7120 8.7120 8.7120 11.9060 12.0047 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): -61.4033 -61.4033 -34.3239 -34.3239 -25.6740 -25.6740 -25.6734 -25.6734 -6.9868 -6.9868 -6.2025 -6.2025 -6.0534 -6.0534 -6.0089 -6.0089 1.1702 1.1702 1.2964 1.2964 1.6334 1.6334 2.5045 2.5045 2.8136 2.8136 2.8523 2.8523 3.0884 3.0884 3.3345 3.3345 3.3442 3.3442 3.4144 3.4144 3.7959 3.7959 3.8534 3.8534 3.9105 3.9105 4.1207 4.1207 4.3381 4.3381 4.4725 4.4725 4.4905 4.4905 4.6543 4.6543 4.6831 4.6831 4.7382 4.7382 5.0303 5.0303 5.0951 5.0951 5.1268 5.1268 5.2203 5.2203 5.8606 5.8606 6.2078 6.2078 6.2093 6.2093 8.1945 8.1945 8.6208 8.6208 8.7170 8.7170 8.8723 8.8723 9.0026 9.0026 9.7295 9.7295 11.7791 11.7791 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): -61.4033 -61.4033 -34.3240 -34.3240 -25.6747 -25.6747 -25.6734 -25.6734 -6.7788 -6.7788 -6.4324 -6.4324 -6.0588 -6.0588 -6.0089 -6.0089 1.3454 1.3454 1.8304 1.8304 1.8896 1.8896 2.1097 2.1097 2.7750 2.7750 2.7982 2.7982 2.8637 2.8637 2.9132 2.9132 3.3187 3.3187 3.3288 3.3288 3.7881 3.7881 3.8947 3.8947 3.9424 3.9424 4.2790 4.2790 4.3602 4.3602 4.3829 4.3829 4.4328 4.4328 4.5763 4.5763 4.6379 4.6379 4.6462 4.6462 5.0891 5.0891 5.0910 5.0910 5.1860 5.1860 5.2579 5.2579 5.4729 5.4729 6.1050 6.1050 6.1365 6.1365 8.1307 8.1307 8.6993 8.6993 8.9662 8.9662 9.0639 9.0639 9.2755 9.2755 10.7940 10.7940 11.6283 11.6283 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): -61.4033 -61.4033 -34.3239 -34.3239 -25.6743 -25.6743 -25.6737 -25.6737 -6.8740 -6.8724 -6.2169 -6.1920 -6.1420 -6.1406 -6.0583 -6.0338 1.3145 1.3474 1.4176 1.4423 1.7777 1.7907 2.3388 2.3510 2.7993 2.8096 2.8596 2.8645 2.9547 2.9973 3.1181 3.1408 3.2955 3.3224 3.3585 3.4248 3.5579 3.5867 3.7383 3.7911 4.0019 4.0165 4.2317 4.2378 4.2807 4.3508 4.3584 4.3886 4.4886 4.5281 4.5593 4.5610 4.7034 4.7507 4.8341 4.8993 4.9290 4.9573 5.0419 5.0549 5.1004 5.1453 5.5298 5.5328 5.5596 5.5617 5.9788 5.9868 6.2510 6.2547 8.3721 8.4677 8.5708 8.6381 8.7740 8.7908 8.9305 9.0966 9.1300 9.2700 10.1945 10.2257 11.9750 11.9914 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 ( 6404 PWs) bands (ev): -61.4032 -61.4032 -34.3240 -34.3240 -25.6748 -25.6748 -25.6737 -25.6737 -6.6829 -6.6823 -6.3957 -6.3682 -6.1488 -6.1288 -6.0807 -6.0693 1.4427 1.4757 1.8126 1.8223 1.8658 1.8697 2.1408 2.1956 2.6890 2.7740 2.8223 2.8392 2.8500 2.8629 2.9125 2.9151 3.1729 3.1981 3.3021 3.3209 3.5410 3.6355 3.6514 3.6544 4.0313 4.0396 4.2619 4.2711 4.3470 4.3559 4.4019 4.4056 4.4612 4.4880 4.5387 4.5749 4.7128 4.7413 4.8183 4.8470 4.9453 4.9518 5.0541 5.0618 5.1289 5.1326 5.3526 5.3897 5.6614 5.6639 5.9331 5.9442 6.0897 6.0974 8.3740 8.5022 8.6985 8.7808 8.9097 8.9277 9.1060 9.1463 9.3313 9.5356 11.0263 11.0894 11.8036 11.8608 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): -61.4032 -61.4032 -34.3241 -34.3241 -25.6753 -25.6753 -25.6740 -25.6740 -6.5241 -6.5241 -6.3280 -6.3280 -6.2546 -6.2546 -6.1713 -6.1713 1.5473 1.5473 1.7669 1.7669 1.8430 1.8430 2.4451 2.4451 2.7062 2.7062 2.8551 2.8551 2.8993 2.8993 2.9006 2.9006 2.9315 2.9315 3.3045 3.3045 3.3982 3.3982 3.4361 3.4361 4.0678 4.0678 4.3455 4.3455 4.3481 4.3481 4.4143 4.4143 4.5186 4.5186 4.5339 4.5339 4.6156 4.6156 4.9523 4.9523 5.0425 5.0425 5.0535 5.0535 5.0840 5.0840 5.1757 5.1757 5.7487 5.7487 5.7788 5.7788 6.3552 6.3552 8.6015 8.6015 8.8145 8.8145 9.0030 9.0030 9.4276 9.4276 9.4893 9.4893 11.2919 11.2919 11.3048 11.3048 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): -61.4033 -61.4033 -34.3240 -34.3240 -25.6744 -25.6744 -25.6744 -25.6744 -6.7710 -6.7710 -6.2178 -6.2178 -6.1400 -6.1400 -6.1354 -6.1325 1.4493 1.4493 1.4523 1.5140 1.7887 1.7887 2.1926 2.1926 2.8246 2.8246 2.8442 2.8717 3.0185 3.0185 3.0339 3.0532 3.2140 3.2140 3.2956 3.2956 3.5688 3.5688 3.6024 3.6572 4.1357 4.1357 4.1880 4.2038 4.3276 4.3276 4.3461 4.4570 4.4570 4.4944 4.5516 4.5516 4.7958 4.7958 4.8235 4.8968 4.9841 4.9841 5.0281 5.0609 5.0609 5.1216 5.2294 5.2294 5.8386 5.8386 6.1531 6.1566 6.1566 6.1583 8.5624 8.5624 8.5993 8.7351 8.8036 8.8036 9.2418 9.2418 9.2472 9.4300 10.0831 10.0831 11.8235 11.8616 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): -61.4032 -61.4032 -34.3241 -34.3241 -25.6749 -25.6749 -25.6743 -25.6743 -6.6021 -6.5994 -6.3668 -6.3287 -6.1987 -6.1578 -6.1338 -6.1335 1.4862 1.5131 1.6903 1.6998 1.7330 1.7802 2.0052 2.0491 2.7890 2.8437 2.8485 2.8814 2.9482 2.9646 2.9792 3.0227 3.1350 3.1645 3.2235 3.2455 3.4777 3.5649 3.5911 3.5985 4.0881 4.0891 4.2648 4.2994 4.3354 4.3576 4.3903 4.4584 4.5036 4.5146 4.5191 4.5296 4.7617 4.7910 4.8560 4.8806 4.9131 4.9318 4.9912 5.0168 5.0476 5.0582 5.2744 5.3568 5.9769 5.9832 6.0682 6.0682 6.1361 6.1370 8.5644 8.5903 8.6231 8.7549 8.9677 9.0559 9.2500 9.3491 9.4979 9.6429 10.6695 10.6825 11.2524 11.2543 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): -61.4033 -61.4033 -34.3242 -34.3242 -25.6753 -25.6753 -25.6747 -25.6747 -6.4678 -6.4678 -6.3245 -6.3245 -6.2504 -6.2504 -6.2000 -6.2000 1.4918 1.4918 1.6073 1.6073 1.6785 1.6785 1.9199 1.9199 2.8929 2.8929 2.9405 2.9405 3.0078 3.0078 3.0291 3.0291 3.2217 3.2217 3.2441 3.2441 3.4039 3.4039 3.4551 3.4551 4.1670 4.1670 4.2888 4.2888 4.3753 4.3753 4.4494 4.4494 4.4670 4.4670 4.5412 4.5412 4.6541 4.6541 4.8654 4.8654 4.9616 4.9616 5.0432 5.0432 5.0873 5.0873 5.1436 5.1436 6.0952 6.0952 6.1091 6.1091 6.4569 6.4569 8.5081 8.5081 8.8661 8.8661 9.2574 9.2574 9.4631 9.4631 9.5522 9.5522 10.8449 10.8450 10.8606 10.8607 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): -61.4033 -61.4033 -34.3243 -34.3243 -25.6754 -25.6754 -25.6754 -25.6754 -6.3790 -6.3790 -6.3357 -6.3357 -6.2462 -6.2462 -6.2462 -6.2462 1.4143 1.4143 1.5443 1.5443 1.5443 1.5443 1.5781 1.5781 3.0147 3.0147 3.0147 3.0147 3.1450 3.1450 3.1450 3.1450 3.1592 3.1592 3.3381 3.3381 3.4459 3.4459 3.4459 3.4459 4.1876 4.1876 4.3966 4.3966 4.4213 4.4213 4.4213 4.4213 4.5109 4.5109 4.5109 4.5109 4.7645 4.7645 4.7941 4.7941 4.7941 4.7941 4.9561 4.9561 5.0194 5.0194 5.0194 5.0194 6.5180 6.5180 6.5786 6.5786 6.5786 6.5786 8.7795 8.7795 8.7795 8.7795 9.2366 9.2366 9.3341 9.3341 9.3341 9.3341 10.6352 10.6352 10.6352 10.6355 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 7.4406 ev ! total energy = -584.75066202 Ry Harris-Foulkes estimate = -584.75066202 Ry estimated scf accuracy < 2.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -312.99167435 Ry hartree contribution = 211.72546114 Ry xc contribution = -191.25225558 Ry ewald contribution = -292.23219323 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file TaCu3Se4.save init_run : 6.67s CPU 18.59s WALL ( 1 calls) electrons : 76.80s CPU 80.13s WALL ( 1 calls) Called by init_run: wfcinit : 2.28s CPU 3.23s WALL ( 1 calls) potinit : 0.40s CPU 1.66s WALL ( 1 calls) Called by electrons: c_bands : 63.25s CPU 64.59s WALL ( 13 calls) sum_band : 9.16s CPU 9.37s WALL ( 13 calls) v_of_rho : 0.19s CPU 1.16s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.17s CPU 0.73s WALL ( 13 calls) newd : 4.28s CPU 4.31s WALL ( 13 calls) mix_rho : 0.33s CPU 1.12s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.19s WALL ( 270 calls) cegterg : 60.99s CPU 62.19s WALL ( 130 calls) Called by sum_band: sum_band:bec : 0.82s CPU 0.85s WALL ( 130 calls) addusdens : 1.53s CPU 1.53s WALL ( 13 calls) Called by *egterg: h_psi : 28.30s CPU 28.97s WALL ( 517 calls) s_psi : 3.41s CPU 3.44s WALL ( 517 calls) g_psi : 0.06s CPU 0.06s WALL ( 377 calls) cdiaghg : 17.76s CPU 17.76s WALL ( 497 calls) cegterg:over : 5.42s CPU 5.33s WALL ( 377 calls) cegterg:upda : 1.20s CPU 1.30s WALL ( 377 calls) cegterg:last : 0.71s CPU 0.74s WALL ( 130 calls) Called by h_psi: h_psi:vloc : 20.69s CPU 21.11s WALL ( 517 calls) h_psi:vnl : 7.54s CPU 7.76s WALL ( 517 calls) add_vuspsi : 2.68s CPU 2.84s WALL ( 517 calls) General routines calbec : 6.58s CPU 6.62s WALL ( 647 calls) fft : 0.60s CPU 1.25s WALL ( 397 calls) ffts : 0.15s CPU 0.23s WALL ( 104 calls) fftw : 23.29s CPU 23.89s WALL ( 129400 calls) interpolate : 0.24s CPU 0.33s WALL ( 104 calls) Parallel routines fft_scatter : 16.98s CPU 17.14s WALL ( 129901 calls) PWSCF : 1m30.89s CPU 2m 9.59s WALL This run was terminated on: 22:49: 7 28Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=