Program PWSCF v.5.1.1 starts on 31Oct2015 at 20:45:41 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 1720 987 147 Max 49 34 10 1724 1012 152 Sum 2305 1597 437 82663 47937 7123 bravais-lattice index = 14 lattice parameter (alat) = 10.4313 a.u. unit-cell volume = 1135.0467 (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)= 10.431287 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: 82663 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 47937 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 ( 436) 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 45.0 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 = 2.5 total cpu time spent up to now is 60.3 secs total energy = -592.88081546 Ry Harris-Foulkes estimate = -592.97494877 Ry estimated scf accuracy < 0.26082952 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 66.5 secs total energy = -592.89528203 Ry Harris-Foulkes estimate = -592.91461919 Ry estimated scf accuracy < 0.06770888 Ry iteration # 3 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.67E-05, avg # of iterations = 3.3 total cpu time spent up to now is 73.2 secs total energy = -592.89910538 Ry Harris-Foulkes estimate = -592.90390576 Ry estimated scf accuracy < 0.01915357 Ry iteration # 4 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.74E-05, avg # of iterations = 3.6 total cpu time spent up to now is 80.5 secs total energy = -592.90140290 Ry Harris-Foulkes estimate = -592.90215010 Ry estimated scf accuracy < 0.00504587 Ry iteration # 5 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.21E-06, avg # of iterations = 2.2 total cpu time spent up to now is 86.2 secs total energy = -592.90165822 Ry Harris-Foulkes estimate = -592.90187185 Ry estimated scf accuracy < 0.00178135 Ry iteration # 6 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.54E-06, avg # of iterations = 5.2 total cpu time spent up to now is 93.8 secs total energy = -592.90180760 Ry Harris-Foulkes estimate = -592.90184003 Ry estimated scf accuracy < 0.00010565 Ry iteration # 7 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.51E-07, avg # of iterations = 2.6 total cpu time spent up to now is 101.2 secs total energy = -592.90182585 Ry Harris-Foulkes estimate = -592.90182662 Ry estimated scf accuracy < 0.00000922 Ry iteration # 8 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.32E-08, avg # of iterations = 2.0 total cpu time spent up to now is 107.7 secs total energy = -592.90182725 Ry Harris-Foulkes estimate = -592.90182755 Ry estimated scf accuracy < 0.00000170 Ry iteration # 9 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.43E-09, avg # of iterations = 2.0 total cpu time spent up to now is 114.4 secs total energy = -592.90182764 Ry Harris-Foulkes estimate = -592.90182762 Ry estimated scf accuracy < 0.00000011 Ry iteration # 10 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.50E-10, avg # of iterations = 2.1 total cpu time spent up to now is 121.6 secs total energy = -592.90182767 Ry Harris-Foulkes estimate = -592.90182767 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.04E-11, avg # of iterations = 2.0 total cpu time spent up to now is 127.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6031 PWs) bands (ev): -61.7432 -61.7432 -34.6545 -34.6545 -25.9992 -25.9992 -25.9992 -25.9992 -7.1899 -7.1899 -6.1501 -6.1501 -6.0523 -6.0523 -6.0523 -6.0523 0.6815 0.6815 0.6815 0.6815 1.1402 1.1402 2.3035 2.3035 2.3035 2.3035 2.3625 2.3625 2.9666 2.9666 3.0046 3.0046 3.0046 3.0046 3.3247 3.3247 3.4575 3.4575 3.4575 3.4575 3.5733 3.5733 3.5733 3.5733 4.2149 4.2149 4.3857 4.3857 4.3857 4.3857 4.4947 4.4947 4.4947 4.4947 4.5144 4.5144 4.7711 4.7711 4.9437 4.9437 4.9437 4.9437 4.9563 4.9563 6.0073 6.0073 6.0073 6.0073 6.1139 6.1139 8.2048 8.2048 8.2194 8.2194 8.2194 8.2194 8.3213 8.3213 8.5650 8.5650 8.5650 8.5650 12.2023 12.2024 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 ( 5983 PWs) bands (ev): -61.7431 -61.7431 -34.6546 -34.6546 -25.9998 -25.9998 -25.9991 -25.9991 -7.1078 -7.1078 -6.2075 -6.2075 -6.0936 -6.0936 -6.0525 -6.0525 0.7646 0.7646 0.8443 0.8443 1.2639 1.2639 2.1438 2.1438 2.3435 2.3435 2.3828 2.3828 2.7947 2.7947 2.9551 2.9551 2.9778 2.9778 3.1107 3.1107 3.3822 3.3822 3.4677 3.4677 3.6257 3.6257 3.7830 3.7830 4.1660 4.1660 4.2958 4.2958 4.3469 4.3469 4.4631 4.4631 4.4973 4.4973 4.5459 4.5459 4.7957 4.7957 4.8926 4.8926 4.9370 4.9370 5.0003 5.0003 5.7507 5.7507 5.9310 5.9310 5.9949 5.9949 8.0469 8.0469 8.3712 8.3712 8.4214 8.4214 8.5837 8.5837 8.7478 8.7478 9.0196 9.0196 11.8496 11.8496 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 ( 5970 PWs) bands (ev): -61.7431 -61.7431 -34.6547 -34.6547 -26.0009 -26.0009 -25.9991 -25.9991 -6.9160 -6.9160 -6.4119 -6.4119 -6.1075 -6.1075 -6.0528 -6.0528 0.9317 0.9317 1.2355 1.2355 1.5841 1.5841 1.7611 1.7611 2.4164 2.4164 2.4450 2.4450 2.4746 2.4746 2.6189 2.6189 2.9106 2.9106 2.9335 2.9335 3.3616 3.3616 3.4883 3.4883 3.6834 3.6834 4.0596 4.0596 4.1015 4.1015 4.2239 4.2239 4.2467 4.2467 4.3976 4.3976 4.4782 4.4782 4.4861 4.4861 4.8205 4.8205 4.8599 4.8599 4.9997 4.9997 5.0605 5.0605 5.3639 5.3639 5.8298 5.8298 5.8613 5.8613 7.9692 7.9692 8.4801 8.4801 8.7267 8.7267 8.7714 8.7714 9.0233 9.0233 10.0308 10.0308 11.5398 11.5398 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): -61.7431 -61.7431 -34.6546 -34.6546 -26.0001 -26.0001 -25.9994 -25.9994 -7.0302 -7.0293 -6.2306 -6.2120 -6.1436 -6.1432 -6.0858 -6.0679 0.8684 0.8846 0.9382 0.9518 1.3626 1.3692 2.0412 2.0435 2.3373 2.3389 2.3968 2.4012 2.7124 2.7258 2.8017 2.8302 2.9316 2.9590 3.0440 3.1477 3.2303 3.2497 3.3735 3.4420 3.7165 3.7176 3.8785 3.8857 4.1049 4.1705 4.1816 4.2446 4.3301 4.3620 4.4080 4.4129 4.4618 4.5222 4.6370 4.6532 4.7177 4.8148 4.8241 4.8260 4.9275 4.9407 5.1608 5.2150 5.4891 5.5027 5.8166 5.8167 6.0049 6.0052 8.1535 8.2330 8.2765 8.3875 8.5039 8.5171 8.6294 8.7674 8.7700 8.9185 9.4066 9.4189 11.9373 11.9614 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): -61.7431 -61.7431 -34.6548 -34.6548 -26.0011 -26.0011 -25.9995 -25.9995 -6.8482 -6.8471 -6.3972 -6.3732 -6.1728 -6.1476 -6.1030 -6.0853 1.0190 1.0330 1.2654 1.2722 1.6073 1.6119 1.7434 1.7634 2.3903 2.3966 2.4144 2.4389 2.4767 2.4825 2.5573 2.6331 2.8392 2.8549 2.9041 2.9223 3.1849 3.2892 3.3140 3.3860 3.7511 3.7566 4.0411 4.0888 4.0960 4.1139 4.1626 4.1909 4.2602 4.3197 4.3799 4.3894 4.4853 4.5360 4.6283 4.6412 4.6997 4.7418 4.8219 4.8456 4.9521 4.9928 5.1949 5.2378 5.3363 5.4011 5.6775 5.7064 5.8309 5.8399 8.1036 8.1823 8.4568 8.5996 8.6768 8.7066 8.7409 8.8601 9.0400 9.1970 10.2171 10.2240 11.6391 11.6631 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 ( 5996 PWs) bands (ev): -61.7431 -61.7431 -34.6550 -34.6550 -26.0018 -26.0018 -26.0000 -26.0000 -6.6904 -6.6891 -6.3667 -6.3394 -6.2783 -6.2775 -6.1791 -6.1509 1.1477 1.1662 1.3623 1.3755 1.5319 1.5392 1.9037 1.9253 2.3535 2.3988 2.4058 2.4161 2.4987 2.5084 2.5457 2.5531 2.6263 2.6748 2.8917 2.9030 3.0111 3.0640 3.1417 3.1778 3.8080 3.8111 4.0885 4.1432 4.1501 4.1681 4.1766 4.1857 4.3050 4.3051 4.3278 4.3463 4.4256 4.5248 4.6717 4.6980 4.7989 4.8162 4.8501 4.8803 4.8947 4.9110 5.0309 5.0954 5.4732 5.4993 5.5189 5.5394 5.9053 5.9137 8.3482 8.3652 8.4604 8.6258 8.6400 8.6461 9.0327 9.1584 9.1768 9.2746 10.7118 10.7130 11.4408 11.4504 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 ( 5968 PWs) bands (ev): -61.7431 -61.7431 -34.6547 -34.6547 -26.0001 -26.0001 -26.0001 -26.0001 -6.9561 -6.9561 -6.2352 -6.2352 -6.1431 -6.1431 -6.1412 -6.1377 0.9898 0.9917 0.9917 1.0179 1.4262 1.4262 1.9392 1.9392 2.3628 2.3650 2.3938 2.3938 2.7012 2.7012 2.7178 2.7192 2.8874 2.8874 3.0112 3.0112 3.2392 3.2392 3.2869 3.3153 3.8394 3.8394 3.8710 3.9004 4.1203 4.1461 4.1461 4.2802 4.2802 4.3094 4.3949 4.3949 4.5223 4.5223 4.5951 4.6360 4.7907 4.8106 4.8106 4.8814 4.8814 4.9140 5.2292 5.2292 5.3653 5.3653 5.8751 5.8855 5.9534 5.9534 8.2763 8.2763 8.2974 8.4422 8.4955 8.4955 8.8290 8.8838 8.8838 9.0248 9.5793 9.5793 11.9165 11.9263 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 ( 5981 PWs) bands (ev): -61.7431 -61.7431 -34.6549 -34.6549 -26.0012 -26.0012 -26.0001 -26.0001 -6.7848 -6.7847 -6.3820 -6.3492 -6.2079 -6.1700 -6.1393 -6.1385 1.0903 1.1037 1.2711 1.2744 1.5372 1.5397 1.7218 1.7470 2.3938 2.4007 2.4185 2.4202 2.5148 2.5223 2.5730 2.6552 2.8042 2.8087 2.8531 2.8637 3.1225 3.2424 3.2687 3.2814 3.8071 3.8136 4.0453 4.0560 4.1101 4.1277 4.1686 4.2535 4.2569 4.3400 4.3592 4.3663 4.5398 4.5720 4.6121 4.6559 4.7080 4.7105 4.7788 4.8202 4.9126 4.9470 5.0843 5.2009 5.5050 5.5368 5.7487 5.7637 5.8287 5.8366 8.2229 8.2424 8.3920 8.5134 8.7170 8.7322 8.9492 8.9509 9.1442 9.2645 10.1830 10.1858 11.4702 11.4814 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 ( 5971 PWs) bands (ev): -61.7431 -61.7431 -34.6550 -34.6550 -26.0018 -26.0018 -26.0007 -26.0007 -6.6403 -6.6402 -6.3631 -6.3391 -6.2747 -6.2742 -6.2094 -6.1865 1.1679 1.1871 1.3073 1.3199 1.4252 1.4281 1.7107 1.7361 2.4242 2.4314 2.4346 2.4436 2.5641 2.5804 2.5987 2.5988 2.7036 2.7729 2.8402 2.8442 3.0293 3.0735 3.1410 3.1573 3.8767 3.8812 4.0674 4.0977 4.1486 4.1594 4.2052 4.2307 4.2864 4.3144 4.3599 4.3715 4.4386 4.5264 4.6107 4.6537 4.7047 4.7562 4.7991 4.8206 4.8987 4.9149 4.9836 5.0072 5.6752 5.6931 5.7353 5.7383 5.9502 5.9558 8.2778 8.3048 8.4065 8.4446 8.8397 8.9402 9.1273 9.2252 9.2283 9.3370 10.4306 10.4355 11.1014 11.1102 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): -61.7431 -61.7431 -34.6552 -34.6552 -26.0018 -26.0018 -26.0018 -26.0018 -6.5290 -6.5290 -6.3622 -6.3622 -6.2696 -6.2696 -6.2683 -6.2662 1.1799 1.1799 1.2494 1.2698 1.2722 1.2722 1.4896 1.4896 2.4976 2.5024 2.5024 2.5029 2.6704 2.6730 2.6913 2.6913 2.7634 2.7634 2.8785 2.8785 3.0394 3.0394 3.0763 3.0920 3.9719 3.9719 4.0850 4.1305 4.1777 4.1777 4.2491 4.2491 4.2774 4.3440 4.3440 4.3767 4.4728 4.5146 4.5146 4.5913 4.6107 4.6107 4.7216 4.7216 4.8505 4.8745 4.8745 4.8830 5.9974 6.0019 6.0217 6.0217 6.0693 6.0693 8.2845 8.3303 8.3303 8.3782 9.0507 9.0507 9.2254 9.2598 9.2598 9.3303 10.3296 10.3296 10.7060 10.7396 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 7.6047 ev ! total energy = -592.90182768 Ry Harris-Foulkes estimate = -592.90182767 Ry estimated scf accuracy < 7.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -309.45066325 Ry hartree contribution = 210.36182427 Ry xc contribution = -194.94752123 Ry ewald contribution = -298.86546747 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file TaCu3S4.save init_run : 10.42s CPU 19.22s WALL ( 1 calls) electrons : 79.13s CPU 82.44s WALL ( 1 calls) Called by init_run: wfcinit : 2.10s CPU 2.84s WALL ( 1 calls) potinit : 0.42s CPU 1.46s WALL ( 1 calls) Called by electrons: c_bands : 61.98s CPU 63.20s WALL ( 12 calls) sum_band : 10.54s CPU 10.93s WALL ( 12 calls) v_of_rho : 0.28s CPU 0.94s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.26s CPU 0.57s WALL ( 12 calls) newd : 6.80s CPU 6.94s WALL ( 12 calls) mix_rho : 0.21s CPU 1.14s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.18s WALL ( 250 calls) cegterg : 58.81s CPU 59.93s WALL ( 120 calls) Called by sum_band: sum_band:bec : 1.56s CPU 1.57s WALL ( 120 calls) addusdens : 2.24s CPU 2.24s WALL ( 12 calls) Called by *egterg: h_psi : 28.17s CPU 29.08s WALL ( 455 calls) s_psi : 5.98s CPU 6.07s WALL ( 455 calls) g_psi : 0.05s CPU 0.07s WALL ( 325 calls) cdiaghg : 15.00s CPU 14.94s WALL ( 435 calls) cegterg:over : 4.77s CPU 4.71s WALL ( 325 calls) cegterg:upda : 1.05s CPU 1.13s WALL ( 325 calls) cegterg:last : 0.62s CPU 0.66s WALL ( 120 calls) Called by h_psi: h_psi:vloc : 17.40s CPU 17.66s WALL ( 455 calls) h_psi:vnl : 10.72s CPU 11.34s WALL ( 455 calls) add_vuspsi : 4.47s CPU 4.60s WALL ( 455 calls) General routines calbec : 8.64s CPU 9.13s WALL ( 575 calls) fft : 0.66s CPU 1.36s WALL ( 366 calls) ffts : 0.04s CPU 0.04s WALL ( 96 calls) fftw : 19.94s CPU 19.98s WALL ( 120724 calls) interpolate : 0.13s CPU 0.15s WALL ( 96 calls) Parallel routines fft_scatter : 13.92s CPU 13.71s WALL ( 121186 calls) PWSCF : 1m38.83s CPU 2m15.09s WALL This run was terminated on: 20:47:55 31Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=