Program PWSCF v.5.1.1 starts on 1Nov2015 at 14: 3:27 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) = 10.4199 a.u. unit-cell volume = 1131.3495 (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)= 10.419949 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 ( 258, 84) NL pseudopotentials 0.54 Mb ( 129, 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 1.32 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 0.71 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 48.6 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 = 3.48E-04, avg # of iterations = 2.7 total cpu time spent up to now is 63.9 secs total energy = -592.88172323 Ry Harris-Foulkes estimate = -592.97594516 Ry estimated scf accuracy < 0.26105713 Ry iteration # 2 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.73E-04, avg # of iterations = 2.0 total cpu time spent up to now is 71.3 secs total energy = -592.89597215 Ry Harris-Foulkes estimate = -592.91558117 Ry estimated scf accuracy < 0.06839480 Ry iteration # 3 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.77E-05, avg # of iterations = 3.4 total cpu time spent up to now is 78.6 secs total energy = -592.89983904 Ry Harris-Foulkes estimate = -592.90486217 Ry estimated scf accuracy < 0.01976095 Ry iteration # 4 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.82E-05, avg # of iterations = 3.7 total cpu time spent up to now is 85.8 secs total energy = -592.90217688 Ry Harris-Foulkes estimate = -592.90300671 Ry estimated scf accuracy < 0.00548163 Ry iteration # 5 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.83E-06, avg # of iterations = 2.2 total cpu time spent up to now is 92.6 secs total energy = -592.90249015 Ry Harris-Foulkes estimate = -592.90268881 Ry estimated scf accuracy < 0.00177208 Ry iteration # 6 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.53E-06, avg # of iterations = 5.3 total cpu time spent up to now is 100.2 secs total energy = -592.90263429 Ry Harris-Foulkes estimate = -592.90265689 Ry estimated scf accuracy < 0.00008699 Ry iteration # 7 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.24E-07, avg # of iterations = 2.6 total cpu time spent up to now is 107.2 secs total energy = -592.90264912 Ry Harris-Foulkes estimate = -592.90264998 Ry estimated scf accuracy < 0.00000943 Ry iteration # 8 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.35E-08, avg # of iterations = 2.0 total cpu time spent up to now is 113.7 secs total energy = -592.90265044 Ry Harris-Foulkes estimate = -592.90265084 Ry estimated scf accuracy < 0.00000177 Ry iteration # 9 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.52E-09, avg # of iterations = 2.0 total cpu time spent up to now is 120.4 secs total energy = -592.90265086 Ry Harris-Foulkes estimate = -592.90265085 Ry estimated scf accuracy < 0.00000011 Ry iteration # 10 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.57E-10, avg # of iterations = 2.0 total cpu time spent up to now is 128.7 secs total energy = -592.90265089 Ry Harris-Foulkes estimate = -592.90265089 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.60E-11, avg # of iterations = 2.1 total cpu time spent up to now is 135.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6031 PWs) bands (ev): -61.6927 -61.6927 -34.6060 -34.6060 -25.9528 -25.9528 -25.9528 -25.9528 -7.1676 -7.1676 -6.1207 -6.1207 -6.0219 -6.0219 -6.0219 -6.0219 0.7017 0.7017 0.7017 0.7017 1.1670 1.1670 2.3274 2.3274 2.3274 2.3274 2.3864 2.3864 2.9930 2.9930 3.0310 3.0310 3.0310 3.0310 3.3569 3.3569 3.4895 3.4895 3.4895 3.4895 3.5990 3.5990 3.5990 3.5990 4.2447 4.2447 4.4155 4.4155 4.4155 4.4155 4.5256 4.5256 4.5256 4.5256 4.5439 4.5439 4.8038 4.8038 4.9755 4.9755 4.9755 4.9755 4.9886 4.9886 6.0454 6.0454 6.0454 6.0454 6.1519 6.1519 8.2454 8.2454 8.2617 8.2617 8.2617 8.2617 8.3698 8.3698 8.6092 8.6092 8.6092 8.6092 12.2530 12.2531 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): -61.6926 -61.6926 -34.6060 -34.6060 -25.9534 -25.9534 -25.9527 -25.9527 -7.0849 -7.0849 -6.1785 -6.1785 -6.0636 -6.0636 -6.0221 -6.0221 0.7852 0.7852 0.8650 0.8650 1.2911 1.2911 2.1675 2.1675 2.3677 2.3677 2.4070 2.4070 2.8201 2.8201 2.9812 2.9812 3.0040 3.0040 3.1413 3.1413 3.4144 3.4144 3.5002 3.5002 3.6519 3.6519 3.8111 3.8111 4.1949 4.1949 4.3256 4.3256 4.3758 4.3758 4.4939 4.4939 4.5268 4.5268 4.5768 4.5768 4.8283 4.8283 4.9243 4.9243 4.9697 4.9697 5.0324 5.0324 5.7880 5.7880 5.9687 5.9687 6.0325 6.0325 8.0889 8.0889 8.4152 8.4152 8.4638 8.4638 8.6272 8.6272 8.7937 8.7937 9.0693 9.0693 11.8967 11.8967 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): -61.6926 -61.6926 -34.6062 -34.6062 -25.9546 -25.9546 -25.9527 -25.9527 -6.8918 -6.8918 -6.3844 -6.3844 -6.0777 -6.0777 -6.0225 -6.0225 0.9532 0.9532 1.2574 1.2574 1.6131 1.6131 1.7834 1.7834 2.4410 2.4410 2.4696 2.4696 2.4984 2.4984 2.6487 2.6487 2.9364 2.9364 2.9593 2.9593 3.3947 3.3947 3.5219 3.5219 3.7099 3.7099 4.0885 4.0885 4.1294 4.1294 4.2523 4.2523 4.2756 4.2756 4.4267 4.4267 4.5083 4.5083 4.5155 4.5155 4.8528 4.8528 4.8921 4.8921 5.0338 5.0338 5.0931 5.0931 5.3996 5.3996 5.8671 5.8671 5.8983 5.8983 8.0118 8.0118 8.5238 8.5238 8.7711 8.7711 8.8160 8.8160 9.0716 9.0716 10.0827 10.0827 11.5871 11.5871 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): -61.6926 -61.6926 -34.6061 -34.6061 -25.9538 -25.9538 -25.9531 -25.9531 -7.0068 -7.0059 -6.2018 -6.1830 -6.1140 -6.1135 -6.0557 -6.0376 0.8894 0.9056 0.9592 0.9728 1.3902 1.3969 2.0649 2.0670 2.3615 2.3629 2.4212 2.4255 2.7380 2.7511 2.8273 2.8558 2.9575 2.9850 3.0742 3.1789 3.2611 3.2802 3.4055 3.4748 3.7436 3.7447 3.9076 3.9147 4.1331 4.1994 4.2104 4.2727 4.3589 4.3915 4.4374 4.4423 4.4921 4.5529 4.6682 4.6843 4.7490 4.8468 4.8562 4.8578 4.9607 4.9735 5.1941 5.2483 5.5251 5.5386 5.8533 5.8536 6.0429 6.0431 8.1960 8.2762 8.3213 8.4303 8.5466 8.5606 8.6748 8.8128 8.8143 8.9646 9.4574 9.4696 11.9862 12.0096 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): -61.6926 -61.6926 -34.6063 -34.6063 -25.9548 -25.9548 -25.9532 -25.9532 -6.8235 -6.8225 -6.3696 -6.3454 -6.1435 -6.1180 -6.0731 -6.0552 1.0409 1.0549 1.2875 1.2942 1.6359 1.6405 1.7660 1.7861 2.4148 2.4210 2.4392 2.4635 2.5014 2.5068 2.5850 2.6618 2.8654 2.8812 2.9298 2.9479 3.2163 3.3216 3.3458 3.4190 3.7784 3.7839 4.0694 4.1177 4.1247 4.1430 4.1911 4.2192 4.2886 4.3484 4.4089 4.4191 4.5156 4.5661 4.6598 4.6721 4.7309 4.7731 4.8538 4.8778 4.9862 5.0268 5.2291 5.2719 5.3707 5.4357 5.7138 5.7425 5.8680 5.8769 8.1473 8.2265 8.5023 8.6447 8.7207 8.7506 8.7854 8.9048 9.0876 9.2452 10.2693 10.2762 11.6903 11.7136 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 ( 5978 PWs) bands (ev): -61.6926 -61.6926 -34.6064 -34.6064 -25.9555 -25.9555 -25.9537 -25.9537 -6.6646 -6.6633 -6.3389 -6.3114 -6.2496 -6.2488 -6.1499 -6.1214 1.1712 1.1899 1.3842 1.3974 1.5557 1.5624 1.9316 1.9531 2.3790 2.4234 2.4301 2.4410 2.5244 2.5344 2.5707 2.5778 2.6525 2.7026 2.9171 2.9284 3.0415 3.0946 3.1733 3.2097 3.8351 3.8381 4.1169 4.1722 4.1786 4.1982 4.2063 4.2144 4.3343 4.3343 4.3563 4.3749 4.4553 4.5549 4.7033 4.7294 4.8310 4.8483 4.8836 4.9124 4.9277 4.9427 5.0643 5.1289 5.5085 5.5344 5.5543 5.5747 5.9428 5.9512 8.3937 8.4110 8.5065 8.6724 8.6835 8.6899 9.0796 9.2051 9.2240 9.3226 10.7642 10.7653 11.4924 11.5017 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 ( 5953 PWs) bands (ev): -61.6926 -61.6926 -34.6062 -34.6062 -25.9538 -25.9538 -25.9538 -25.9538 -6.9322 -6.9322 -6.2065 -6.2065 -6.1134 -6.1134 -6.1116 -6.1080 1.0110 1.0130 1.0130 1.0392 1.4544 1.4544 1.9624 1.9624 2.3872 2.3892 2.4181 2.4181 2.7266 2.7266 2.7431 2.7445 2.9130 2.9130 3.0422 3.0422 3.2701 3.2701 3.3174 3.3462 3.8678 3.8678 3.8997 3.9292 4.1485 4.1747 4.1747 4.3091 4.3091 4.3375 4.4243 4.4243 4.5528 4.5528 4.6263 4.6669 4.8224 4.8429 4.8429 4.9146 4.9146 4.9460 5.2635 5.2635 5.3996 5.3996 5.9126 5.9230 5.9908 5.9908 8.3203 8.3203 8.3424 8.4873 8.5382 8.5382 8.8747 8.9292 8.9292 9.0708 9.6295 9.6295 11.9671 11.9755 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): -61.6926 -61.6926 -34.6064 -34.6064 -25.9549 -25.9549 -25.9538 -25.9538 -6.7597 -6.7595 -6.3543 -6.3211 -6.1789 -6.1406 -6.1096 -6.1088 1.1123 1.1257 1.2935 1.2968 1.5647 1.5672 1.7453 1.7706 2.4184 2.4251 2.4429 2.4447 2.5392 2.5467 2.6011 2.6830 2.8305 2.8366 2.8784 2.8890 3.1533 3.2740 3.3003 3.3128 3.8345 3.8409 4.0736 4.0847 4.1390 4.1564 4.1972 4.2822 4.2859 4.3690 4.3883 4.3953 4.5709 4.6028 4.6434 4.6873 4.7394 4.7420 4.8104 4.8524 4.9459 4.9805 5.1182 5.2347 5.5400 5.5718 5.7855 5.8004 5.8655 5.8734 8.2677 8.2876 8.4375 8.5590 8.7605 8.7759 8.9951 8.9961 9.1919 9.3127 10.2336 10.2365 11.5228 11.5339 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): -61.6925 -61.6925 -34.6065 -34.6065 -25.9555 -25.9555 -25.9544 -25.9544 -6.6140 -6.6140 -6.3353 -6.3110 -6.2460 -6.2455 -6.1803 -6.1572 1.1911 1.2106 1.3294 1.3421 1.4495 1.4520 1.7371 1.7625 2.4490 2.4559 2.4592 2.4682 2.5892 2.6053 2.6238 2.6240 2.7320 2.8024 2.8654 2.8694 3.0593 3.1039 3.1719 3.1885 3.9040 3.9086 4.0959 4.1266 4.1773 4.1881 4.2347 4.2597 4.3154 4.3434 4.3887 4.4003 4.4686 4.5565 4.6426 4.6855 4.7363 4.7880 4.8318 4.8532 4.9314 4.9473 5.0163 5.0401 5.7115 5.7293 5.7716 5.7745 5.9878 5.9934 8.3226 8.3495 8.4531 8.4908 8.8845 8.9856 9.1747 9.2725 9.2754 9.3853 10.4806 10.4856 11.1525 11.1611 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): -61.6925 -61.6925 -34.6067 -34.6067 -25.9555 -25.9555 -25.9555 -25.9555 -6.5020 -6.5020 -6.3343 -6.3343 -6.2408 -6.2408 -6.2395 -6.2374 1.2022 1.2022 1.2718 1.2921 1.2967 1.2967 1.5155 1.5155 2.5226 2.5272 2.5272 2.5276 2.6953 2.6976 2.7161 2.7161 2.7881 2.7881 2.9082 2.9082 3.0695 3.0695 3.1067 3.1224 4.0000 4.0000 4.1129 4.1588 4.2065 4.2065 4.2781 4.2781 4.3069 4.3732 4.3732 4.4056 4.5039 4.5453 4.5453 4.6225 4.6416 4.6416 4.7538 4.7538 4.8823 4.9064 4.9064 4.9146 6.0354 6.0399 6.0597 6.0597 6.1073 6.1073 8.3302 8.3762 8.3762 8.4242 9.0959 9.0959 9.2728 9.3066 9.3066 9.3779 10.3798 10.3798 10.7587 10.7918 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 7.6553 ev ! total energy = -592.90265090 Ry Harris-Foulkes estimate = -592.90265090 Ry estimated scf accuracy < 8.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -308.95382910 Ry hartree contribution = 210.20231579 Ry xc contribution = -194.96046287 Ry ewald contribution = -299.19067472 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file TaCu3S4.save init_run : 8.17s CPU 20.98s WALL ( 1 calls) electrons : 80.56s CPU 86.85s WALL ( 1 calls) Called by init_run: wfcinit : 4.07s CPU 4.97s WALL ( 1 calls) potinit : 0.57s CPU 1.93s WALL ( 1 calls) Called by electrons: c_bands : 63.02s CPU 66.73s WALL ( 12 calls) sum_band : 10.70s CPU 10.89s WALL ( 12 calls) v_of_rho : 0.30s CPU 1.15s WALL ( 12 calls) v_h : 0.02s CPU 0.06s WALL ( 12 calls) v_xc : 0.27s CPU 0.73s WALL ( 12 calls) newd : 7.07s CPU 7.19s WALL ( 12 calls) mix_rho : 0.18s CPU 1.55s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.18s WALL ( 250 calls) cegterg : 59.85s CPU 63.39s WALL ( 120 calls) Called by sum_band: sum_band:bec : 1.58s CPU 1.59s WALL ( 120 calls) addusdens : 2.29s CPU 2.29s WALL ( 12 calls) Called by *egterg: h_psi : 30.07s CPU 31.59s WALL ( 460 calls) s_psi : 6.00s CPU 6.24s WALL ( 460 calls) g_psi : 0.06s CPU 0.07s WALL ( 330 calls) cdiaghg : 15.30s CPU 16.46s WALL ( 440 calls) cegterg:over : 4.74s CPU 4.68s WALL ( 330 calls) cegterg:upda : 1.07s CPU 1.16s WALL ( 330 calls) cegterg:last : 0.64s CPU 0.67s WALL ( 120 calls) Called by h_psi: h_psi:vloc : 19.08s CPU 19.74s WALL ( 460 calls) h_psi:vnl : 10.94s CPU 11.77s WALL ( 460 calls) add_vuspsi : 4.48s CPU 4.60s WALL ( 460 calls) General routines calbec : 8.86s CPU 9.56s WALL ( 580 calls) fft : 0.68s CPU 1.30s WALL ( 366 calls) ffts : 0.22s CPU 0.35s WALL ( 96 calls) fftw : 21.78s CPU 22.10s WALL ( 121156 calls) interpolate : 0.32s CPU 0.47s WALL ( 96 calls) Parallel routines fft_scatter : 15.90s CPU 15.89s WALL ( 121618 calls) PWSCF : 1m38.24s CPU 2m21.65s WALL This run was terminated on: 14: 5:48 1Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=