Program PWSCF v.5.1.1 starts on 30Oct2015 at 7: 9: 3 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 47 33 9 1711 991 147 Max 49 34 10 1714 1002 152 Sum 2285 1597 437 82201 47833 7123 bravais-lattice index = 14 lattice parameter (alat) = 10.4209 a.u. unit-cell volume = 1131.6573 (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)= 10.420894 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: 82201 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 47833 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.33 Mb ( 260, 84) NL pseudopotentials 0.54 Mb ( 130, 272) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1712) G-vector shells 0.00 Mb ( 441) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.33 Mb ( 260, 336) Each subspace H/S matrix 1.72 Mb ( 336, 336) Each matrix 0.70 Mb ( 272, 2, 84) Arrays for rho mixing 0.71 Mb ( 5832, 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 56.5 secs per-process dynamical memory: 50.5 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 = 3.46E-04, avg # of iterations = 2.9 total cpu time spent up to now is 73.8 secs total energy = -592.89051352 Ry Harris-Foulkes estimate = -592.98417286 Ry estimated scf accuracy < 0.26065187 Ry iteration # 2 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.72E-04, avg # of iterations = 2.0 total cpu time spent up to now is 81.1 secs total energy = -592.90229015 Ry Harris-Foulkes estimate = -592.92314561 Ry estimated scf accuracy < 0.07106284 Ry iteration # 3 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.02E-04, avg # of iterations = 3.5 total cpu time spent up to now is 88.5 secs total energy = -592.90676951 Ry Harris-Foulkes estimate = -592.91256374 Ry estimated scf accuracy < 0.02226259 Ry iteration # 4 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.18E-05, avg # of iterations = 3.1 total cpu time spent up to now is 95.0 secs total energy = -592.90929603 Ry Harris-Foulkes estimate = -592.91023340 Ry estimated scf accuracy < 0.00628708 Ry iteration # 5 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.98E-06, avg # of iterations = 2.1 total cpu time spent up to now is 100.6 secs total energy = -592.90971799 Ry Harris-Foulkes estimate = -592.90985278 Ry estimated scf accuracy < 0.00170626 Ry iteration # 6 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.44E-06, avg # of iterations = 6.2 total cpu time spent up to now is 108.3 secs total energy = -592.90983109 Ry Harris-Foulkes estimate = -592.90983323 Ry estimated scf accuracy < 0.00004403 Ry iteration # 7 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.29E-08, avg # of iterations = 3.4 total cpu time spent up to now is 116.1 secs total energy = -592.90984259 Ry Harris-Foulkes estimate = -592.90984461 Ry estimated scf accuracy < 0.00001047 Ry iteration # 8 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.50E-08, avg # of iterations = 2.0 total cpu time spent up to now is 122.7 secs total energy = -592.90984348 Ry Harris-Foulkes estimate = -592.90984547 Ry estimated scf accuracy < 0.00000450 Ry iteration # 9 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.43E-09, avg # of iterations = 2.0 total cpu time spent up to now is 129.7 secs total energy = -592.90984449 Ry Harris-Foulkes estimate = -592.90984446 Ry estimated scf accuracy < 0.00000013 Ry iteration # 10 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.89E-10, avg # of iterations = 2.5 total cpu time spent up to now is 137.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6031 PWs) bands (ev): -61.6187 -61.6187 -34.5452 -34.5452 -25.9068 -25.9068 -25.9068 -25.9068 -7.2267 -7.2267 -6.1699 -6.1699 -6.0627 -6.0627 -6.0627 -6.0627 0.6295 0.6295 0.6295 0.6295 1.1661 1.1661 2.2674 2.2674 2.2674 2.2674 2.3236 2.3236 2.9435 2.9435 2.9817 2.9817 2.9817 2.9817 3.3447 3.3447 3.4888 3.4888 3.4888 3.4888 3.5977 3.5977 3.5977 3.5977 4.2176 4.2176 4.3981 4.3981 4.3981 4.3981 4.4973 4.4973 4.4973 4.4973 4.5294 4.5294 4.8166 4.8166 4.9712 4.9712 4.9712 4.9712 5.0021 5.0021 6.0052 6.0052 6.0052 6.0052 6.1117 6.1117 8.3090 8.3090 8.3298 8.3298 8.3298 8.3298 8.3864 8.3864 8.6644 8.6644 8.6644 8.6644 12.2675 12.2675 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 ( 5967 PWs) bands (ev): -61.6186 -61.6186 -34.5452 -34.5452 -25.9074 -25.9074 -25.9067 -25.9067 -7.1452 -7.1452 -6.2248 -6.2248 -6.1058 -6.1058 -6.0630 -6.0630 0.7099 0.7099 0.7934 0.7934 1.2863 1.2863 2.1078 2.1078 2.3089 2.3089 2.3461 2.3461 2.7765 2.7765 2.9320 2.9320 2.9549 2.9549 3.1291 3.1291 3.4046 3.4046 3.4959 3.4959 3.6500 3.6500 3.8148 3.8148 4.1755 4.1755 4.3065 4.3065 4.3622 4.3622 4.4653 4.4653 4.5122 4.5122 4.5554 4.5554 4.8294 4.8294 4.9139 4.9139 4.9811 4.9811 5.0306 5.0306 5.7549 5.7549 5.9412 5.9412 6.0042 6.0042 8.1438 8.1438 8.4787 8.4787 8.5238 8.5238 8.6854 8.6854 8.8449 8.8449 9.0963 9.0963 11.9174 11.9174 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 ( 5962 PWs) bands (ev): -61.6186 -61.6186 -34.5453 -34.5453 -25.9086 -25.9086 -25.9067 -25.9067 -6.9580 -6.9580 -6.4212 -6.4212 -6.1226 -6.1226 -6.0634 -6.0634 0.8697 0.8697 1.1908 1.1908 1.5934 1.5934 1.7216 1.7216 2.3850 2.3850 2.4118 2.4118 2.4652 2.4652 2.6452 2.6452 2.8867 2.8867 2.9090 2.9090 3.3770 3.3770 3.5097 3.5097 3.7105 3.7105 4.0916 4.0916 4.1177 4.1177 4.2416 4.2416 4.2625 4.2625 4.4111 4.4111 4.4934 4.4934 4.5038 4.5038 4.8281 4.8281 4.8672 4.8672 5.0400 5.0400 5.0936 5.0936 5.3748 5.3748 5.8562 5.8562 5.8866 5.8866 8.0707 8.0707 8.5919 8.5919 8.8292 8.8292 8.8790 8.8790 9.1222 9.1222 10.0962 10.0962 11.6214 11.6214 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 ( 5964 PWs) bands (ev): -61.6186 -61.6186 -34.5453 -34.5453 -25.9077 -25.9077 -25.9071 -25.9070 -7.0678 -7.0670 -6.2492 -6.2311 -6.1537 -6.1528 -6.0966 -6.0789 0.8143 0.8305 0.8864 0.9002 1.3828 1.3894 2.0085 2.0105 2.2992 2.3017 2.3628 2.3660 2.7011 2.7130 2.7833 2.8107 2.9079 2.9351 3.0557 3.1641 3.2442 3.2648 3.3944 3.4655 3.7452 3.7455 3.9107 3.9191 4.1204 4.1802 4.1937 4.2619 4.3427 4.3717 4.4207 4.4266 4.4715 4.5289 4.6457 4.6601 4.7358 4.8349 4.8511 4.8568 4.9714 4.9769 5.1952 5.2490 5.4979 5.5134 5.8331 5.8342 6.0169 6.0169 8.2510 8.3339 8.3881 8.4888 8.6080 8.6270 8.7317 8.8688 8.8737 9.0181 9.4804 9.4931 12.0020 12.0198 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 ( 5958 PWs) bands (ev): -61.6186 -61.6186 -34.5454 -34.5454 -25.9088 -25.9088 -25.9072 -25.9072 -6.8896 -6.8887 -6.4088 -6.3839 -6.1874 -6.1620 -6.1128 -6.0957 0.9619 0.9758 1.2214 1.2272 1.6090 1.6135 1.7119 1.7329 2.3527 2.3597 2.3944 2.4117 2.4636 2.4736 2.5728 2.6525 2.8198 2.8363 2.8790 2.8965 3.1923 3.3015 3.3287 3.4023 3.7794 3.7861 4.0612 4.1080 4.1246 4.1416 4.1784 4.2142 4.2760 4.3352 4.3944 4.4045 4.4972 4.5524 4.6335 4.6578 4.7075 4.7510 4.8350 4.8541 4.9930 5.0285 5.2133 5.2577 5.3652 5.4270 5.7070 5.7371 5.8585 5.8683 8.2096 8.2877 8.5675 8.7084 8.7863 8.8072 8.8549 8.9730 9.1467 9.3034 10.2856 10.2921 11.7142 11.7314 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 ( 5990 PWs) bands (ev): -61.6186 -61.6186 -34.5456 -34.5456 -25.9095 -25.9095 -25.9077 -25.9077 -6.7329 -6.7319 -6.3847 -6.3586 -6.2875 -6.2874 -6.1855 -6.1579 1.1132 1.1341 1.3153 1.3293 1.5020 1.5046 1.8889 1.9089 2.3458 2.3543 2.3588 2.3997 2.4986 2.5106 2.5332 2.5370 2.6186 2.6853 2.8637 2.8750 3.0097 3.0686 3.1509 3.1878 3.8326 3.8364 4.1039 4.1610 4.1641 4.1987 4.2067 4.2084 4.3275 4.3284 4.3427 4.3649 4.4373 4.5405 4.6783 4.7083 4.8040 4.8328 4.8815 4.8903 4.9152 4.9289 5.0384 5.1053 5.5027 5.5319 5.5493 5.5669 5.9607 5.9687 8.4631 8.4810 8.5667 8.7282 8.7469 8.7518 9.1590 9.2791 9.2971 9.3939 10.7793 10.7802 11.4814 11.4893 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 ( 5962 PWs) bands (ev): -61.6186 -61.6186 -34.5454 -34.5454 -25.9078 -25.9078 -25.9077 -25.9077 -6.9937 -6.9937 -6.2548 -6.2548 -6.1525 -6.1525 -6.1520 -6.1483 0.9371 0.9394 0.9394 0.9656 1.4474 1.4474 1.9093 1.9093 2.3254 2.3291 2.3556 2.3556 2.6865 2.6865 2.7035 2.7038 2.8619 2.8619 3.0288 3.0288 3.2522 3.2522 3.2996 3.3285 3.8691 3.8691 3.9017 3.9340 4.1340 4.1593 4.1593 4.2943 4.2943 4.3239 4.4093 4.4093 4.5313 4.5313 4.5956 4.6411 4.8097 4.8319 4.8319 4.9248 4.9248 4.9303 5.2413 5.2413 5.4015 5.4015 5.8941 5.9038 5.9718 5.9718 8.3842 8.3842 8.4113 8.5530 8.5977 8.5977 8.9352 8.9859 8.9859 9.1291 9.6501 9.6501 11.9774 11.9786 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 ( 5969 PWs) bands (ev): -61.6186 -61.6186 -34.5455 -34.5455 -25.9089 -25.9089 -25.9078 -25.9078 -6.8255 -6.8252 -6.3954 -6.3615 -6.2220 -6.1835 -6.1497 -6.1485 1.0362 1.0498 1.2301 1.2338 1.5392 1.5421 1.7002 1.7245 2.3559 2.3626 2.3892 2.3914 2.4957 2.5055 2.5886 2.6637 2.7867 2.8053 2.8269 2.8374 3.1256 3.2522 3.2807 3.2922 3.8347 3.8404 4.0683 4.0829 4.1320 4.1468 4.1862 4.2697 4.2745 4.3557 4.3739 4.3816 4.5468 4.5865 4.6156 4.6643 4.7157 4.7227 4.7962 4.8367 4.9457 4.9799 5.0907 5.2094 5.5457 5.5776 5.7842 5.7971 5.8598 5.8686 8.3338 8.3545 8.5044 8.6244 8.8278 8.8417 9.0640 9.0643 9.2527 9.3734 10.2455 10.2496 11.5398 11.5475 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 ( 5955 PWs) bands (ev): -61.6186 -61.6186 -34.5457 -34.5457 -25.9095 -25.9095 -25.9083 -25.9083 -6.6810 -6.6808 -6.3816 -6.3588 -6.2844 -6.2841 -6.2174 -6.1951 1.1358 1.1570 1.2678 1.2821 1.4076 1.4095 1.7080 1.7310 2.3818 2.3874 2.3991 2.4109 2.5482 2.5630 2.5797 2.5827 2.7101 2.7876 2.8121 2.8172 3.0273 3.0773 3.1475 3.1650 3.8990 3.9042 4.0896 4.1229 4.1633 4.1760 4.2292 4.2508 4.3059 4.3325 4.3750 4.3881 4.4472 4.5362 4.6170 4.6599 4.7114 4.7688 4.8268 4.8368 4.9104 4.9201 4.9887 5.0133 5.7153 5.7328 5.7757 5.7784 6.0055 6.0108 8.3918 8.4187 8.5258 8.5618 8.9523 9.0525 9.2488 9.3430 9.3469 9.4549 10.4849 10.4929 11.1500 11.1568 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 ( 5968 PWs) bands (ev): -61.6186 -61.6186 -34.5459 -34.5459 -25.9095 -25.9095 -25.9095 -25.9095 -6.5664 -6.5664 -6.3827 -6.3827 -6.2794 -6.2793 -6.2793 -6.2773 1.1514 1.1514 1.2188 1.2402 1.2678 1.2678 1.4991 1.4991 2.4523 2.4580 2.4580 2.4599 2.6451 2.6464 2.6646 2.6646 2.7337 2.7337 2.8831 2.8831 3.0420 3.0420 3.0822 3.0968 3.9918 3.9918 4.0995 4.1518 4.1941 4.1941 4.2669 4.2669 4.2969 4.3593 4.3593 4.3902 4.4729 4.5239 4.5239 4.5927 4.6210 4.6210 4.7456 4.7456 4.8452 4.8732 4.8732 4.8792 6.0507 6.0548 6.0738 6.0738 6.1223 6.1223 8.4105 8.4561 8.4561 8.5039 9.1593 9.1593 9.3389 9.3698 9.3698 9.4452 10.3919 10.3920 10.7755 10.8058 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 7.6734 ev ! total energy = -592.90984453 Ry Harris-Foulkes estimate = -592.90984452 Ry estimated scf accuracy < 9.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -312.82833697 Ry hartree contribution = 212.13385168 Ry xc contribution = -195.02639084 Ry ewald contribution = -297.18896840 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file TaCu3S4.save init_run : 6.04s CPU 22.37s WALL ( 1 calls) electrons : 76.42s CPU 81.34s WALL ( 1 calls) Called by init_run: wfcinit : 2.57s CPU 3.17s WALL ( 1 calls) potinit : 0.48s CPU 2.68s WALL ( 1 calls) Called by electrons: c_bands : 59.66s CPU 61.61s WALL ( 11 calls) sum_band : 10.33s CPU 10.98s WALL ( 11 calls) v_of_rho : 0.20s CPU 1.23s WALL ( 11 calls) v_h : 0.02s CPU 0.16s WALL ( 11 calls) v_xc : 0.17s CPU 0.69s WALL ( 11 calls) newd : 6.20s CPU 6.84s WALL ( 11 calls) mix_rho : 0.36s CPU 1.63s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.16s WALL ( 230 calls) cegterg : 56.54s CPU 58.26s WALL ( 110 calls) Called by sum_band: sum_band:bec : 1.47s CPU 1.48s WALL ( 110 calls) addusdens : 2.16s CPU 2.19s WALL ( 11 calls) Called by *egterg: h_psi : 27.06s CPU 27.58s WALL ( 447 calls) s_psi : 5.65s CPU 5.71s WALL ( 447 calls) g_psi : 0.05s CPU 0.06s WALL ( 327 calls) cdiaghg : 15.38s CPU 16.43s WALL ( 427 calls) cegterg:over : 4.36s CPU 4.28s WALL ( 327 calls) cegterg:upda : 1.01s CPU 1.09s WALL ( 327 calls) cegterg:last : 0.59s CPU 0.62s WALL ( 110 calls) Called by h_psi: h_psi:vloc : 16.65s CPU 16.97s WALL ( 447 calls) h_psi:vnl : 10.38s CPU 10.55s WALL ( 447 calls) add_vuspsi : 4.21s CPU 4.34s WALL ( 447 calls) General routines calbec : 8.37s CPU 8.35s WALL ( 557 calls) fft : 0.91s CPU 1.91s WALL ( 335 calls) ffts : 0.06s CPU 0.22s WALL ( 88 calls) fftw : 19.47s CPU 19.57s WALL ( 111344 calls) interpolate : 0.27s CPU 0.52s WALL ( 88 calls) Parallel routines fft_scatter : 14.16s CPU 14.15s WALL ( 111767 calls) PWSCF : 1m30.18s CPU 2m25.09s WALL This run was terminated on: 7:11:25 30Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=