Program PWSCF v.5.1.1 starts on 1Nov2015 at 15:14:53 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 1717 991 147 Max 48 34 10 1722 1004 152 Sum 2289 1597 437 82519 47833 7123 bravais-lattice index = 14 lattice parameter (alat) = 10.4237 a.u. unit-cell volume = 1132.5810 (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)= 10.423729 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: 82519 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 47833 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.34 Mb ( 262, 84) NL pseudopotentials 0.54 Mb ( 131, 272) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1722) G-vector shells 0.00 Mb ( 433) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.34 Mb ( 262, 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 62.7 secs per-process dynamical memory: 50.8 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 = 3.49E-04, avg # of iterations = 2.6 total cpu time spent up to now is 80.8 secs total energy = -592.88136250 Ry Harris-Foulkes estimate = -592.97561697 Ry estimated scf accuracy < 0.26109016 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 88.1 secs total energy = -592.89575479 Ry Harris-Foulkes estimate = -592.91526509 Ry estimated scf accuracy < 0.06815870 Ry iteration # 3 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.74E-05, avg # of iterations = 3.4 total cpu time spent up to now is 95.4 secs total energy = -592.89969517 Ry Harris-Foulkes estimate = -592.90458001 Ry estimated scf accuracy < 0.01942375 Ry iteration # 4 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.77E-05, avg # of iterations = 3.4 total cpu time spent up to now is 104.0 secs total energy = -592.90193261 Ry Harris-Foulkes estimate = -592.90272225 Ry estimated scf accuracy < 0.00528553 Ry iteration # 5 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.55E-06, avg # of iterations = 3.0 total cpu time spent up to now is 110.0 secs total energy = -592.90222903 Ry Harris-Foulkes estimate = -592.90242882 Ry estimated scf accuracy < 0.00177119 Ry iteration # 6 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.53E-06, avg # of iterations = 5.1 total cpu time spent up to now is 117.4 secs total energy = -592.90237237 Ry Harris-Foulkes estimate = -592.90239130 Ry estimated scf accuracy < 0.00008107 Ry iteration # 7 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.16E-07, avg # of iterations = 2.6 total cpu time spent up to now is 124.7 secs total energy = -592.90238662 Ry Harris-Foulkes estimate = -592.90238779 Ry estimated scf accuracy < 0.00000956 Ry iteration # 8 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.37E-08, avg # of iterations = 2.0 total cpu time spent up to now is 131.3 secs total energy = -592.90238788 Ry Harris-Foulkes estimate = -592.90238861 Ry estimated scf accuracy < 0.00000231 Ry iteration # 9 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.31E-09, avg # of iterations = 2.0 total cpu time spent up to now is 139.0 secs total energy = -592.90238844 Ry Harris-Foulkes estimate = -592.90238844 Ry estimated scf accuracy < 0.00000014 Ry iteration # 10 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.98E-10, avg # of iterations = 2.0 total cpu time spent up to now is 145.9 secs total energy = -592.90238848 Ry Harris-Foulkes estimate = -592.90238847 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.62E-11, avg # of iterations = 2.0 total cpu time spent up to now is 153.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6031 PWs) bands (ev): -61.7095 -61.7095 -34.6222 -34.6222 -25.9683 -25.9683 -25.9683 -25.9683 -7.1750 -7.1750 -6.1305 -6.1305 -6.0321 -6.0321 -6.0321 -6.0321 0.6950 0.6950 0.6950 0.6950 1.1580 1.1580 2.3194 2.3194 2.3194 2.3194 2.3784 2.3784 2.9842 2.9842 3.0222 3.0222 3.0222 3.0222 3.3461 3.3461 3.4788 3.4788 3.4788 3.4788 3.5904 3.5904 3.5904 3.5904 4.2348 4.2348 4.4055 4.4055 4.4055 4.4055 4.5153 4.5153 4.5153 4.5153 4.5340 4.5340 4.7929 4.7929 4.9648 4.9648 4.9648 4.9648 4.9778 4.9778 6.0327 6.0327 6.0327 6.0327 6.1392 6.1392 8.2318 8.2318 8.2475 8.2475 8.2475 8.2475 8.3536 8.3536 8.5945 8.5945 8.5945 8.5945 12.2360 12.2362 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): -61.7094 -61.7094 -34.6222 -34.6222 -25.9689 -25.9689 -25.9682 -25.9682 -7.0926 -7.0926 -6.1882 -6.1882 -6.0736 -6.0736 -6.0323 -6.0323 0.7783 0.7783 0.8581 0.8581 1.2820 1.2820 2.1596 2.1596 2.3596 2.3596 2.3989 2.3989 2.8116 2.8116 2.9725 2.9725 2.9953 2.9953 3.1311 3.1311 3.4036 3.4036 3.4893 3.4893 3.6431 3.6431 3.8017 3.8017 4.1853 4.1853 4.3157 4.3157 4.3662 4.3662 4.4836 4.4836 4.5169 4.5169 4.5665 4.5665 4.8174 4.8174 4.9137 4.9137 4.9587 4.9587 5.0217 5.0217 5.7756 5.7756 5.9561 5.9561 6.0199 6.0199 8.0749 8.0749 8.4005 8.4005 8.4496 8.4496 8.6126 8.6126 8.7784 8.7784 9.0527 9.0527 11.8810 11.8811 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): -61.7094 -61.7094 -34.6224 -34.6224 -25.9700 -25.9700 -25.9682 -25.9682 -6.8999 -6.8999 -6.3936 -6.3936 -6.0877 -6.0877 -6.0326 -6.0326 0.9460 0.9460 1.2501 1.2501 1.6034 1.6034 1.7759 1.7759 2.4328 2.4328 2.4613 2.4613 2.4905 2.4905 2.6387 2.6387 2.9278 2.9278 2.9507 2.9507 3.3836 3.3836 3.5107 3.5107 3.7011 3.7011 4.0789 4.0789 4.1201 4.1201 4.2428 4.2428 4.2659 4.2659 4.4170 4.4170 4.4982 4.4982 4.5057 4.5057 4.8420 4.8420 4.8813 4.8813 5.0224 5.0224 5.0822 5.0822 5.3877 5.3877 5.8546 5.8546 5.8860 5.8860 7.9976 7.9976 8.5092 8.5092 8.7563 8.7563 8.8011 8.8011 9.0555 9.0555 10.0653 10.0653 11.5713 11.5713 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): -61.7094 -61.7094 -34.6223 -34.6223 -25.9692 -25.9692 -25.9686 -25.9686 -7.0146 -7.0137 -6.2114 -6.1927 -6.1239 -6.1234 -6.0658 -6.0477 0.8824 0.8986 0.9522 0.9658 1.3809 1.3876 2.0569 2.0592 2.3534 2.3549 2.4130 2.4173 2.7294 2.7427 2.8187 2.8473 2.9488 2.9763 3.0641 3.1685 3.2508 3.2700 3.3948 3.4639 3.7345 3.7356 3.8979 3.9050 4.1236 4.1897 4.2007 4.2633 4.3493 4.3816 4.4276 4.4325 4.4820 4.5426 4.6578 4.6739 4.7385 4.8361 4.8454 4.8472 4.9496 4.9625 5.1830 5.2372 5.5131 5.5266 5.8410 5.8413 6.0302 6.0304 8.1818 8.2618 8.3063 8.4159 8.5323 8.5460 8.6597 8.7976 8.7995 8.9492 9.4404 9.4526 11.9698 11.9935 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 ( 5974 PWs) bands (ev): -61.7094 -61.7094 -34.6225 -34.6225 -25.9703 -25.9703 -25.9687 -25.9687 -6.8317 -6.8307 -6.3788 -6.3547 -6.1533 -6.1279 -6.0831 -6.0653 1.0336 1.0476 1.2801 1.2869 1.6263 1.6309 1.7584 1.7785 2.4066 2.4128 2.4309 2.4553 2.4931 2.4987 2.5757 2.6522 2.8567 2.8724 2.9212 2.9393 3.2058 3.3108 3.3352 3.4079 3.7692 3.7748 4.0599 4.1080 4.1151 4.1332 4.1816 4.2097 4.2791 4.3388 4.3992 4.4092 4.5055 4.5560 4.6492 4.6618 4.7204 4.7626 4.8431 4.8670 4.9748 5.0154 5.2177 5.2605 5.3592 5.4241 5.7017 5.7304 5.8556 5.8645 8.1327 8.2118 8.4871 8.6297 8.7060 8.7358 8.7705 8.8899 9.0717 9.2291 10.2519 10.2587 11.6732 11.6968 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): -61.7094 -61.7094 -34.6227 -34.6227 -25.9710 -25.9710 -25.9692 -25.9692 -6.6732 -6.6719 -6.3482 -6.3207 -6.2592 -6.2584 -6.1596 -6.1313 1.1634 1.1820 1.3768 1.3901 1.5477 1.5546 1.9223 1.9438 2.3704 2.4152 2.4220 2.4326 2.5158 2.5256 2.5624 2.5696 2.6437 2.6933 2.9086 2.9199 3.0314 3.0844 3.1628 3.1990 3.8261 3.8291 4.1074 4.1625 4.1690 4.1881 4.1963 4.2048 4.3245 4.3245 4.3468 4.3653 4.4454 4.5448 4.6928 4.7189 4.8203 4.8376 4.8723 4.9017 4.9166 4.9321 5.0531 5.1177 5.4967 5.5227 5.5425 5.5629 5.9303 5.9386 8.3785 8.3957 8.4911 8.6569 8.6690 8.6752 9.0639 9.1895 9.2082 9.3066 10.7467 10.7478 11.4752 11.4846 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): -61.7094 -61.7094 -34.6224 -34.6224 -25.9693 -25.9693 -25.9693 -25.9692 -6.9402 -6.9402 -6.2161 -6.2161 -6.1234 -6.1234 -6.1215 -6.1179 1.0039 1.0059 1.0059 1.0321 1.4450 1.4450 1.9546 1.9546 2.3790 2.3811 2.4100 2.4100 2.7181 2.7181 2.7347 2.7361 2.9044 2.9044 3.0319 3.0319 3.2598 3.2598 3.3072 3.3358 3.8583 3.8583 3.8901 3.9195 4.1391 4.1652 4.1652 4.2995 4.2995 4.3281 4.4145 4.4145 4.5426 4.5426 4.6159 4.6566 4.8118 4.8321 4.8321 4.9035 4.9035 4.9353 5.2520 5.2520 5.3881 5.3881 5.9001 5.9105 5.9783 5.9783 8.3056 8.3056 8.3274 8.4722 8.5239 8.5239 8.8594 8.9140 8.9140 9.0555 9.6127 9.6127 11.9502 11.9584 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): -61.7094 -61.7094 -34.6226 -34.6226 -25.9704 -25.9704 -25.9693 -25.9693 -6.7681 -6.7679 -6.3636 -6.3305 -6.1886 -6.1504 -6.1195 -6.1187 1.1050 1.1184 1.2860 1.2893 1.5555 1.5580 1.7374 1.7628 2.4102 2.4170 2.4347 2.4366 2.5310 2.5386 2.5917 2.6737 2.8217 2.8273 2.8700 2.8806 3.1430 3.2635 3.2898 3.3023 3.8254 3.8318 4.0642 4.0751 4.1293 4.1468 4.1877 4.2726 4.2763 4.3593 4.3786 4.3856 4.5605 4.5925 4.6329 4.6768 4.7289 4.7315 4.7999 4.8416 4.9348 4.9693 5.1069 5.2234 5.5283 5.5601 5.7732 5.7881 5.8532 5.8611 8.2527 8.2725 8.4223 8.5437 8.7460 8.7613 8.9798 8.9810 9.1759 9.2966 10.2167 10.2195 11.5052 11.5164 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): -61.7094 -61.7094 -34.6227 -34.6227 -25.9709 -25.9709 -25.9698 -25.9698 -6.6228 -6.6228 -6.3446 -6.3204 -6.2556 -6.2551 -6.1900 -6.1670 1.1833 1.2027 1.3220 1.3347 1.4414 1.4440 1.7283 1.7537 2.4407 2.4477 2.4510 2.4600 2.5808 2.5970 2.6154 2.6155 2.7225 2.7926 2.8570 2.8610 3.0493 3.0938 3.1616 3.1781 3.8949 3.8994 4.0864 4.1169 4.1677 4.1785 4.2248 4.2500 4.3057 4.3337 4.3791 4.3907 4.4586 4.5465 4.6320 4.6749 4.7257 4.7774 4.8208 4.8423 4.9205 4.9365 5.0054 5.0291 5.6994 5.7172 5.7594 5.7624 5.9753 5.9808 8.3076 8.3346 8.4375 8.4754 8.8695 8.9704 9.1589 9.2567 9.2597 9.3692 10.4639 10.4689 11.1355 11.1441 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): -61.7094 -61.7094 -34.6229 -34.6229 -25.9710 -25.9710 -25.9710 -25.9710 -6.5110 -6.5110 -6.3436 -6.3436 -6.2505 -6.2505 -6.2491 -6.2470 1.1947 1.1947 1.2643 1.2846 1.2885 1.2885 1.5068 1.5068 2.5143 2.5189 2.5189 2.5194 2.6870 2.6894 2.7078 2.7078 2.7799 2.7799 2.8983 2.8983 3.0595 3.0595 3.0966 3.1122 3.9906 3.9906 4.1036 4.1494 4.1969 4.1969 4.2684 4.2684 4.2970 4.3634 4.3634 4.3959 4.4935 4.5350 4.5350 4.6121 4.6313 4.6313 4.7430 4.7430 4.8716 4.8957 4.8957 4.9040 6.0227 6.0272 6.0470 6.0470 6.0946 6.0946 8.3150 8.3609 8.3609 8.4088 9.0808 9.0808 9.2570 9.2910 9.2910 9.3620 10.3630 10.3630 10.7404 10.7741 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 7.6384 ev ! total energy = -592.90238849 Ry Harris-Foulkes estimate = -592.90238848 Ry estimated scf accuracy < 7.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -309.11949129 Ry hartree contribution = 210.25542631 Ry xc contribution = -194.95612981 Ry ewald contribution = -299.08219370 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file TaCu3S4.save init_run : 6.10s CPU 27.64s WALL ( 1 calls) electrons : 84.53s CPU 90.84s WALL ( 1 calls) Called by init_run: wfcinit : 2.01s CPU 4.77s WALL ( 1 calls) potinit : 0.53s CPU 2.50s WALL ( 1 calls) Called by electrons: c_bands : 65.99s CPU 68.55s WALL ( 12 calls) sum_band : 10.80s CPU 11.83s WALL ( 12 calls) v_of_rho : 0.32s CPU 1.43s WALL ( 12 calls) v_h : 0.03s CPU 0.03s WALL ( 12 calls) v_xc : 0.29s CPU 0.76s WALL ( 12 calls) newd : 6.72s CPU 7.20s WALL ( 12 calls) mix_rho : 1.26s CPU 2.80s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.18s WALL ( 250 calls) cegterg : 61.50s CPU 63.77s WALL ( 120 calls) Called by sum_band: sum_band:bec : 1.57s CPU 1.58s WALL ( 120 calls) addusdens : 2.30s CPU 2.30s WALL ( 12 calls) Called by *egterg: h_psi : 29.61s CPU 31.75s WALL ( 461 calls) s_psi : 6.04s CPU 6.06s WALL ( 461 calls) g_psi : 0.05s CPU 0.18s WALL ( 331 calls) cdiaghg : 15.73s CPU 17.32s WALL ( 441 calls) cegterg:over : 5.20s CPU 5.13s WALL ( 331 calls) cegterg:upda : 1.07s CPU 1.15s WALL ( 331 calls) cegterg:last : 0.62s CPU 0.65s WALL ( 120 calls) Called by h_psi: h_psi:vloc : 18.80s CPU 19.90s WALL ( 461 calls) h_psi:vnl : 10.77s CPU 11.77s WALL ( 461 calls) add_vuspsi : 4.49s CPU 4.71s WALL ( 461 calls) General routines calbec : 8.67s CPU 9.30s WALL ( 581 calls) fft : 1.29s CPU 2.73s WALL ( 366 calls) ffts : 0.03s CPU 0.08s WALL ( 96 calls) fftw : 21.22s CPU 22.09s WALL ( 121692 calls) interpolate : 0.23s CPU 0.31s WALL ( 96 calls) Parallel routines fft_scatter : 15.62s CPU 15.95s WALL ( 122154 calls) PWSCF : 1m38.55s CPU 2m41.54s WALL This run was terminated on: 15:17:31 1Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=