Program PWSCF v.5.1.1 starts on 30Oct2015 at 7: 7:51 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 48 33 9 1758 1011 147 Max 49 34 10 1763 1026 152 Sum 2337 1617 441 84439 48885 7153 bravais-lattice index = 14 lattice parameter (alat) = 10.5046 a.u. unit-cell volume = 1159.1500 (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)= 10.504609 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 S read from file: /home/autes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 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 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. # 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 S 6.00 32.06500 S( 1.00) Ta 13.00 180.94790 Ta( 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 = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0480000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0480000 k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000 k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.1920000 k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0640000 k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.1920000 k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.1920000 k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0640000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0480000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0480000 k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000 k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.1920000 k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0640000 k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.1920000 k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.1920000 k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0640000 Dense grid: 84439 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 48885 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.33 Mb ( 258, 84) NL pseudopotentials 0.54 Mb ( 129, 272) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1761) G-vector shells 0.00 Mb ( 438) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.32 Mb ( 258, 336) Each subspace H/S matrix 1.72 Mb ( 336, 336) Each matrix 0.70 Mb ( 272, 2, 84) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 69.99835, renormalised to 70.00000 Starting wfc are 106 randomized atomic wfcs total cpu time spent up to now is 71.9 secs per-process dynamical memory: 50.9 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 = 3.48E-04, avg # of iterations = 3.2 total cpu time spent up to now is 89.7 secs total energy = -592.89989447 Ry Harris-Foulkes estimate = -592.99277466 Ry estimated scf accuracy < 0.26098778 Ry iteration # 2 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.73E-04, avg # of iterations = 1.9 total cpu time spent up to now is 96.1 secs total energy = -592.90762844 Ry Harris-Foulkes estimate = -592.93012695 Ry estimated scf accuracy < 0.07407087 Ry iteration # 3 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.06E-04, avg # of iterations = 3.3 total cpu time spent up to now is 103.5 secs total energy = -592.91313730 Ry Harris-Foulkes estimate = -592.91956571 Ry estimated scf accuracy < 0.02484909 Ry iteration # 4 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.55E-05, avg # of iterations = 3.4 total cpu time spent up to now is 110.2 secs total energy = -592.91603084 Ry Harris-Foulkes estimate = -592.91667403 Ry estimated scf accuracy < 0.00535168 Ry iteration # 5 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.65E-06, avg # of iterations = 2.9 total cpu time spent up to now is 116.3 secs total energy = -592.91633309 Ry Harris-Foulkes estimate = -592.91643390 Ry estimated scf accuracy < 0.00162927 Ry iteration # 6 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.33E-06, avg # of iterations = 7.1 total cpu time spent up to now is 124.4 secs total energy = -592.91642872 Ry Harris-Foulkes estimate = -592.91643180 Ry estimated scf accuracy < 0.00003532 Ry iteration # 7 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.05E-08, avg # of iterations = 3.9 total cpu time spent up to now is 136.9 secs total energy = -592.91644113 Ry Harris-Foulkes estimate = -592.91644270 Ry estimated scf accuracy < 0.00000918 Ry iteration # 8 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.31E-08, avg # of iterations = 2.0 total cpu time spent up to now is 143.6 secs total energy = -592.91644179 Ry Harris-Foulkes estimate = -592.91644362 Ry estimated scf accuracy < 0.00000417 Ry iteration # 9 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.95E-09, avg # of iterations = 2.0 total cpu time spent up to now is 150.2 secs total energy = -592.91644266 Ry Harris-Foulkes estimate = -592.91644261 Ry estimated scf accuracy < 0.00000011 Ry iteration # 10 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.52E-10, avg # of iterations = 3.0 total cpu time spent up to now is 159.3 secs total energy = -592.91644270 Ry Harris-Foulkes estimate = -592.91644270 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.78E-11, avg # of iterations = 2.0 total cpu time spent up to now is 167.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6043 PWs) bands (ev): -61.7753 -61.7753 -34.7252 -34.7252 -26.1135 -26.1135 -26.1135 -26.1135 -7.5455 -7.5455 -6.5037 -6.5037 -6.3795 -6.3795 -6.3795 -6.3795 0.2929 0.2929 0.2929 0.2929 0.9723 0.9723 1.9372 1.9372 1.9372 1.9372 1.9858 1.9858 2.6354 2.6354 2.6740 2.6740 2.6740 2.6740 3.0729 3.0729 3.2520 3.2520 3.2520 3.2520 3.4121 3.4121 3.4121 3.4121 3.9475 3.9475 4.1344 4.1344 4.1344 4.1344 4.2253 4.2253 4.2253 4.2253 4.2862 4.2862 4.6050 4.6050 4.7358 4.7358 4.7358 4.7358 4.8110 4.8110 5.6273 5.6273 5.6273 5.6273 5.7330 5.7330 8.0736 8.0736 8.1970 8.1970 8.2139 8.2139 8.2139 8.2139 8.4962 8.4962 8.4962 8.4962 11.9382 11.9382 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 0.2000 ( 6111 PWs) bands (ev): -61.7754 -61.7754 -34.7254 -34.7254 -26.1143 -26.1143 -26.1137 -26.1137 -7.4704 -7.4704 -6.5495 -6.5495 -6.4228 -6.4228 -6.3798 -6.3798 0.3627 0.3627 0.4546 0.4546 1.0801 1.0801 1.7788 1.7788 1.9795 1.9795 2.0110 2.0110 2.4890 2.4890 2.6250 2.6250 2.6475 2.6475 2.8743 2.8743 3.1458 3.1458 3.2481 3.2481 3.4608 3.4608 3.6219 3.6219 3.9249 3.9249 4.0507 4.0507 4.1246 4.1246 4.1817 4.1817 4.2671 4.2671 4.2898 4.2898 4.5923 4.5923 4.6611 4.6611 4.7754 4.7754 4.8036 4.8036 5.4008 5.4008 5.6011 5.6011 5.6612 5.6612 7.9780 7.9780 8.3362 8.3362 8.3887 8.3887 8.5348 8.5348 8.6501 8.6501 8.8261 8.8261 11.6143 11.6143 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 0.4000 ( 6130 PWs) bands (ev): -61.7754 -61.7754 -34.7255 -34.7255 -26.1154 -26.1154 -26.1137 -26.1137 -7.3061 -7.3061 -6.7130 -6.7130 -6.4462 -6.4462 -6.3803 -6.3803 0.4971 0.4971 0.8549 0.8549 1.3382 1.3382 1.3972 1.3972 2.0586 2.0586 2.0796 2.0796 2.2140 2.2140 2.4219 2.4219 2.5798 2.5798 2.6001 2.6001 3.0962 3.0962 3.2390 3.2390 3.5245 3.5245 3.8752 3.8752 3.9014 3.9014 4.0140 4.0140 4.0283 4.0283 4.1642 4.1642 4.2429 4.2429 4.2669 4.2669 4.5393 4.5393 4.5756 4.5756 4.8136 4.8136 4.8627 4.8627 5.0550 5.0550 5.5654 5.5654 5.5936 5.5936 7.9147 7.9147 8.4614 8.4614 8.6747 8.6747 8.7382 8.7382 8.9167 8.9167 9.7589 9.7589 11.3377 11.3377 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 0.2000 0.2000 ( 6114 PWs) bands (ev): -61.7754 -61.7754 -34.7255 -34.7255 -26.1146 -26.1146 -26.1140 -26.1140 -7.3986 -7.3981 -6.5747 -6.5596 -6.4631 -6.4613 -6.4111 -6.3959 0.4637 0.4800 0.5428 0.5570 1.1673 1.1731 1.6874 1.6900 1.9597 1.9655 2.0325 2.0331 2.4264 2.4370 2.4918 2.5166 2.6003 2.6263 2.7917 2.8951 2.9885 3.0093 3.1364 3.2040 3.5525 3.5583 3.7088 3.7213 3.8886 3.9307 3.9486 4.0357 4.0981 4.1161 4.1718 4.1720 4.2179 4.2517 4.3715 4.3797 4.4772 4.5771 4.6031 4.6154 4.7597 4.7640 4.9623 5.0151 5.1698 5.1896 5.5184 5.5232 5.6804 5.6813 8.0855 8.1746 8.2501 8.3353 8.4731 8.5009 8.5580 8.7016 8.7181 8.8337 9.1814 9.1980 11.6752 11.6887 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 0.2000 0.4000 ( 6111 PWs) bands (ev): -61.7754 -61.7754 -34.7256 -34.7256 -26.1156 -26.1156 -26.1141 -26.1141 -7.2409 -7.2404 -6.7069 -6.6826 -6.5043 -6.4812 -6.4240 -6.4099 0.5955 0.6092 0.8851 0.8904 1.3271 1.3308 1.4183 1.4368 2.0096 2.0194 2.0770 2.0906 2.2062 2.2197 2.3460 2.4179 2.5234 2.5436 2.5718 2.5862 2.9105 3.0205 3.0610 3.1272 3.5878 3.5991 3.8363 3.8761 3.9190 3.9252 3.9476 4.0016 4.0433 4.1001 4.1482 4.1621 4.2338 4.3018 4.3442 4.3975 4.4278 4.4721 4.5561 4.5721 4.7683 4.7920 4.9176 4.9642 5.1168 5.1688 5.4326 5.4658 5.5761 5.5908 8.0575 8.1318 8.4179 8.5546 8.6424 8.6581 8.7286 8.8410 8.9714 9.1208 9.9465 9.9529 11.3911 11.3978 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 0.4000 0.4000 ( 6108 PWs) bands (ev): -61.7753 -61.7753 -34.7257 -34.7257 -26.1162 -26.1162 -26.1146 -26.1146 -7.0978 -7.0974 -6.6992 -6.6779 -6.5880 -6.5867 -6.4827 -6.4596 0.7804 0.8046 0.9761 0.9919 1.1870 1.1925 1.5863 1.6032 1.9824 1.9915 2.0613 2.0983 2.2385 2.2561 2.2602 2.2607 2.3747 2.4729 2.5494 2.5600 2.7146 2.7884 2.8724 2.9099 3.6333 3.6402 3.8605 3.9165 3.9300 3.9857 3.9873 3.9948 4.1006 4.1088 4.1117 4.1369 4.1852 4.2901 4.3888 4.4267 4.5029 4.5522 4.5736 4.6152 4.6760 4.7054 4.7342 4.8042 5.2426 5.2807 5.2920 5.3006 5.7438 5.7500 8.3298 8.3479 8.3924 8.5343 8.6103 8.6142 9.0396 9.1458 9.1613 9.2470 10.4245 10.4290 11.0823 11.0880 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 = 0.2000 0.2000 0.2000 ( 6106 PWs) bands (ev): -61.7754 -61.7754 -34.7255 -34.7255 -26.1146 -26.1146 -26.1146 -26.1146 -7.3296 -7.3296 -6.5824 -6.5824 -6.4629 -6.4607 -6.4607 -6.4594 0.5882 0.5915 0.5915 0.6175 1.2288 1.2288 1.5989 1.5989 1.9859 1.9954 2.0141 2.0141 2.4063 2.4063 2.4231 2.4250 2.5531 2.5531 2.7697 2.7697 2.9882 2.9882 3.0363 3.0640 3.6697 3.6697 3.7015 3.7410 3.8973 3.9183 3.9183 4.0557 4.0557 4.0906 4.1601 4.1601 4.2659 4.2659 4.2996 4.3560 4.5511 4.5659 4.5659 4.6637 4.7159 4.7159 4.9391 4.9391 5.1652 5.1652 5.5827 5.5907 5.6584 5.6584 8.2401 8.2401 8.2776 8.4063 8.4491 8.4491 8.7782 8.8170 8.8170 8.9602 9.3446 9.3446 11.6240 11.6337 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 = 0.2000 0.2000 0.4000 ( 6106 PWs) bands (ev): -61.7753 -61.7753 -34.7257 -34.7257 -26.1157 -26.1157 -26.1146 -26.1146 -7.1793 -7.1789 -6.6987 -6.6670 -6.5343 -6.4990 -6.4602 -6.4585 0.6768 0.6910 0.8982 0.9032 1.2655 1.2724 1.4211 1.4400 2.0107 2.0198 2.0605 2.0648 2.2235 2.2361 2.3522 2.4019 2.4932 2.5198 2.5237 2.5498 2.8380 2.9736 3.0076 3.0182 3.6408 3.6454 3.8495 3.8713 3.9105 3.9191 3.9545 4.0332 4.0413 4.1174 4.1324 4.1399 4.2672 4.3187 4.3226 4.3810 4.4244 4.4535 4.5322 4.5683 4.7175 4.7416 4.7810 4.8990 5.3116 5.3431 5.5255 5.5324 5.5880 5.5994 8.1869 8.2106 8.3612 8.4743 8.6978 8.7078 8.9264 8.9268 9.0819 9.1965 9.9056 9.9120 11.1924 11.1939 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 = 0.2000 0.4000 0.4000 ( 6118 PWs) bands (ev): -61.7753 -61.7753 -34.7258 -34.7258 -26.1162 -26.1162 -26.1152 -26.1152 -7.0453 -7.0449 -6.6979 -6.6797 -6.5857 -6.5843 -6.5171 -6.4986 0.8133 0.8365 0.9440 0.9610 1.1170 1.1265 1.4488 1.4655 2.0143 2.0227 2.0671 2.0819 2.2663 2.2788 2.2929 2.2988 2.4586 2.5012 2.5022 2.5526 2.7358 2.7965 2.8681 2.8872 3.6916 3.6975 3.8703 3.9058 3.9198 3.9387 4.0073 4.0223 4.0773 4.0978 4.1342 4.1525 4.1832 4.2669 4.3243 4.3614 4.4229 4.4805 4.5546 4.5682 4.6417 4.6420 4.6940 4.7105 5.4725 5.4887 5.5322 5.5348 5.7859 5.7900 8.2573 8.2851 8.3910 8.4230 8.8161 8.9071 9.1139 9.2003 9.2058 9.3026 10.1279 10.1422 10.7747 10.7781 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 = 0.4000 0.4000 0.4000 ( 6076 PWs) bands (ev): -61.7753 -61.7753 -34.7259 -34.7259 -26.1162 -26.1162 -26.1162 -26.1162 -6.9313 -6.9313 -6.7042 -6.7042 -6.5828 -6.5807 -6.5805 -6.5805 0.8536 0.8536 0.9154 0.9396 1.0022 1.0022 1.2824 1.2824 2.0813 2.0902 2.0902 2.0974 2.3425 2.3436 2.3589 2.3589 2.4215 2.4215 2.6085 2.6085 2.7615 2.7615 2.8057 2.8181 3.7710 3.7710 3.8640 3.9319 3.9549 3.9549 4.0307 4.0307 4.0644 4.1179 4.1179 4.1316 4.1889 4.2478 4.2478 4.2959 4.3399 4.3399 4.5057 4.5057 4.5272 4.5675 4.5701 4.5701 5.8226 5.8254 5.8422 5.8422 5.8935 5.8935 8.3001 8.3431 8.3431 8.3892 9.0061 9.0061 9.1829 9.2091 9.2091 9.2896 10.0634 10.0635 10.4509 10.4744 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 7.3549 ev ! total energy = -592.91644270 Ry Harris-Foulkes estimate = -592.91644270 Ry estimated scf accuracy < 2.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -326.83842788 Ry hartree contribution = 218.50285995 Ry xc contribution = -195.11435724 Ry ewald contribution = -289.46651754 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file TaCu3S4.save init_run : 5.90s CPU 26.65s WALL ( 1 calls) electrons : 91.77s CPU 96.53s WALL ( 1 calls) Called by init_run: wfcinit : 2.05s CPU 4.46s WALL ( 1 calls) potinit : 0.62s CPU 2.72s WALL ( 1 calls) Called by electrons: c_bands : 69.27s CPU 70.69s WALL ( 12 calls) sum_band : 12.96s CPU 13.67s WALL ( 12 calls) v_of_rho : 0.53s CPU 1.44s WALL ( 12 calls) v_h : 0.07s CPU 0.10s WALL ( 12 calls) v_xc : 0.45s CPU 0.88s WALL ( 12 calls) newd : 8.88s CPU 9.23s WALL ( 12 calls) mix_rho : 0.46s CPU 1.67s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.13s CPU 0.18s WALL ( 250 calls) cegterg : 65.78s CPU 66.76s WALL ( 120 calls) Called by sum_band: sum_band:bec : 1.82s CPU 1.83s WALL ( 120 calls) addusdens : 2.83s CPU 2.90s WALL ( 12 calls) Called by *egterg: h_psi : 30.36s CPU 31.63s WALL ( 507 calls) s_psi : 6.48s CPU 6.62s WALL ( 507 calls) g_psi : 0.05s CPU 0.06s WALL ( 377 calls) cdiaghg : 18.67s CPU 19.94s WALL ( 487 calls) cegterg:over : 4.92s CPU 4.81s WALL ( 377 calls) cegterg:upda : 1.16s CPU 1.25s WALL ( 377 calls) cegterg:last : 0.67s CPU 0.70s WALL ( 120 calls) Called by h_psi: h_psi:vloc : 18.99s CPU 19.28s WALL ( 507 calls) h_psi:vnl : 11.31s CPU 12.26s WALL ( 507 calls) add_vuspsi : 4.88s CPU 5.07s WALL ( 507 calls) General routines calbec : 9.06s CPU 9.74s WALL ( 627 calls) fft : 1.03s CPU 2.50s WALL ( 366 calls) ffts : 0.04s CPU 0.07s WALL ( 96 calls) fftw : 22.29s CPU 22.40s WALL ( 121160 calls) interpolate : 0.25s CPU 0.37s WALL ( 96 calls) Parallel routines fft_scatter : 15.75s CPU 15.50s WALL ( 121622 calls) PWSCF : 1m45.67s CPU 2m56.42s WALL This run was terminated on: 7:10:44 30Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=