Program PWSCF v.5.1.1 starts on 1Nov2015 at 23:56:49 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 file V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 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 111 33 9 6109 979 147 Max 112 34 10 6114 997 152 Sum 5345 1597 437 293291 47497 7123 bravais-lattice index = 14 lattice parameter (alat) = 10.1913 a.u. unit-cell volume = 1058.4925 (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 = 48.0000 Ry charge density cutoff = 646.0000 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)= 10.191292 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 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 PseudoPot. # 3 for V read from file: /home/autes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 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 1181 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) Cu 11.00 63.54600 Cu( 1.00) V 13.00 50.94150 V( 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: 293291 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 47497 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.34 Mb ( 268, 84) NL pseudopotentials 0.56 Mb ( 134, 272) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.05 Mb ( 6111) G-vector shells 0.01 Mb ( 1118) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.37 Mb ( 268, 336) Each subspace H/S matrix 1.72 Mb ( 336, 336) Each matrix 0.70 Mb ( 272, 2, 84) Arrays for rho mixing 1.98 Mb ( 16200, 8) Initial potential from superposition of free atoms starting charge 69.99827, renormalised to 70.00000 Starting wfc are 106 randomized atomic wfcs total cpu time spent up to now is 41.8 secs per-process dynamical memory: 63.2 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 total cpu time spent up to now is 52.7 secs total energy = -597.58628686 Ry Harris-Foulkes estimate = -597.92832260 Ry estimated scf accuracy < 0.76599854 Ry iteration # 2 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.09E-03, avg # of iterations = 3.5 total cpu time spent up to now is 63.5 secs total energy = -597.70337329 Ry Harris-Foulkes estimate = -598.05527201 Ry estimated scf accuracy < 1.74241216 Ry iteration # 3 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.09E-03, avg # of iterations = 2.3 total cpu time spent up to now is 71.3 secs total energy = -597.82400578 Ry Harris-Foulkes estimate = -597.84130452 Ry estimated scf accuracy < 0.05771452 Ry iteration # 4 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.24E-05, avg # of iterations = 3.9 total cpu time spent up to now is 81.8 secs total energy = -597.83660713 Ry Harris-Foulkes estimate = -597.84003270 Ry estimated scf accuracy < 0.02030690 Ry iteration # 5 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.90E-05, avg # of iterations = 1.2 total cpu time spent up to now is 88.6 secs total energy = -597.83719460 Ry Harris-Foulkes estimate = -597.83813046 Ry estimated scf accuracy < 0.00514326 Ry iteration # 6 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.35E-06, avg # of iterations = 2.0 total cpu time spent up to now is 95.9 secs total energy = -597.83736165 Ry Harris-Foulkes estimate = -597.83863006 Ry estimated scf accuracy < 0.00698935 Ry iteration # 7 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.35E-06, avg # of iterations = 1.2 total cpu time spent up to now is 102.7 secs total energy = -597.83804868 Ry Harris-Foulkes estimate = -597.83817293 Ry estimated scf accuracy < 0.00043048 Ry iteration # 8 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.15E-07, avg # of iterations = 3.6 total cpu time spent up to now is 115.5 secs total energy = -597.83815658 Ry Harris-Foulkes estimate = -597.83818896 Ry estimated scf accuracy < 0.00033222 Ry iteration # 9 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.75E-07, avg # of iterations = 1.0 total cpu time spent up to now is 123.2 secs total energy = -597.83815677 Ry Harris-Foulkes estimate = -597.83816788 Ry estimated scf accuracy < 0.00005894 Ry iteration # 10 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.42E-08, avg # of iterations = 2.1 total cpu time spent up to now is 131.0 secs total energy = -597.83816517 Ry Harris-Foulkes estimate = -597.83816559 Ry estimated scf accuracy < 0.00000788 Ry iteration # 11 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.13E-08, avg # of iterations = 4.0 total cpu time spent up to now is 139.1 secs total energy = -597.83816489 Ry Harris-Foulkes estimate = -597.83816581 Ry estimated scf accuracy < 0.00000425 Ry iteration # 12 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.07E-09, avg # of iterations = 2.1 total cpu time spent up to now is 146.6 secs total energy = -597.83816550 Ry Harris-Foulkes estimate = -597.83816564 Ry estimated scf accuracy < 0.00000071 Ry iteration # 13 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.02E-09, avg # of iterations = 2.3 total cpu time spent up to now is 156.5 secs total energy = -597.83816562 Ry Harris-Foulkes estimate = -597.83816560 Ry estimated scf accuracy < 0.00000002 Ry iteration # 14 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.57E-11, avg # of iterations = 3.8 total cpu time spent up to now is 168.1 secs total energy = -597.83816564 Ry Harris-Foulkes estimate = -597.83816564 Ry estimated scf accuracy < 0.00000002 Ry iteration # 15 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.40E-11, avg # of iterations = 2.0 total cpu time spent up to now is 175.5 secs total energy = -597.83816565 Ry Harris-Foulkes estimate = -597.83816565 Ry estimated scf accuracy < 0.00000002 Ry iteration # 16 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.40E-11, avg # of iterations = 1.4 total cpu time spent up to now is 182.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6031 PWs) bands (ev): -58.2233 -58.2233 -32.6661 -32.6661 -31.8427 -31.8427 -31.8427 -31.8427 -7.5904 -7.5904 -6.3613 -6.3613 -6.3557 -6.3557 -6.3557 -6.3557 0.3492 0.3492 0.3492 0.3492 1.1688 1.1688 1.9110 1.9110 1.9110 1.9110 1.9442 1.9442 2.5369 2.5369 2.5779 2.5779 2.5779 2.5779 3.2857 3.2857 3.2857 3.2857 3.2888 3.2888 3.3757 3.3757 3.3757 3.3757 3.8253 3.8253 3.9421 3.9421 3.9421 3.9421 4.0887 4.0887 4.0887 4.0887 4.1612 4.1612 4.7360 4.7360 4.8306 4.8306 4.8306 4.8306 4.9805 4.9805 5.6634 5.6634 5.6634 5.6634 5.7456 5.7456 7.5129 7.5129 7.5129 7.5129 8.2076 8.2076 8.2419 8.2419 8.2419 8.2419 9.0108 9.0108 11.4074 11.4086 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 ( 5943 PWs) bands (ev): -58.2232 -58.2232 -32.6661 -32.6661 -31.8429 -31.8429 -31.8427 -31.8427 -7.5062 -7.5062 -6.4686 -6.4686 -6.3575 -6.3575 -6.3544 -6.3544 0.4347 0.4347 0.4967 0.4967 1.2770 1.2770 1.7766 1.7766 1.9479 1.9479 1.9699 1.9699 2.3958 2.3958 2.5187 2.5187 2.5457 2.5457 2.8948 2.8948 3.2530 3.2530 3.2538 3.2538 3.4172 3.4172 3.6720 3.6720 3.8119 3.8119 3.9071 3.9071 3.9870 3.9870 4.0113 4.0113 4.1399 4.1399 4.1968 4.1968 4.6774 4.6774 4.7239 4.7239 4.8740 4.8740 4.9571 4.9571 5.4764 5.4764 5.7078 5.7078 5.7474 5.7474 7.5071 7.5071 7.5696 7.5696 8.0164 8.0164 8.2261 8.2261 8.2434 8.2434 9.7034 9.7034 11.2537 11.2538 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): -58.2232 -58.2232 -32.6663 -32.6663 -31.8432 -31.8432 -31.8427 -31.8427 -7.3134 -7.3134 -6.7038 -6.7038 -6.3541 -6.3541 -6.3527 -6.3527 0.6059 0.6059 0.8582 0.8582 1.4171 1.4171 1.5640 1.5640 2.0185 2.0185 2.0381 2.0381 2.1037 2.1037 2.3941 2.3941 2.4616 2.4616 2.4835 2.4835 3.2000 3.2000 3.2014 3.2014 3.4823 3.4823 3.7494 3.7494 3.8729 3.8729 3.9222 3.9222 3.9818 3.9818 4.0661 4.0661 4.1528 4.1528 4.2354 4.2354 4.5622 4.5622 4.5928 4.5928 4.9335 4.9335 4.9627 4.9627 5.1518 5.1518 5.7574 5.7574 5.7783 5.7783 7.4285 7.4285 7.6486 7.6486 7.9784 7.9784 8.2132 8.2132 8.2205 8.2205 10.6982 10.6982 11.2181 11.2181 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 ( 5944 PWs) bands (ev): -58.2232 -58.2232 -32.6662 -32.6662 -31.8430 -31.8430 -31.8428 -31.8428 -7.4254 -7.4253 -6.4683 -6.4665 -6.4494 -6.4476 -6.3621 -6.3615 0.5395 0.5426 0.5848 0.5864 1.3677 1.3684 1.6813 1.6899 1.9351 1.9564 1.9911 1.9914 2.3393 2.3412 2.3809 2.4077 2.4829 2.5141 2.8962 2.9091 2.9364 2.9532 3.1842 3.1901 3.5560 3.5574 3.7525 3.7651 3.7787 3.8372 3.8593 3.9064 3.9520 4.0042 4.0405 4.0508 4.1251 4.1259 4.2724 4.2867 4.4942 4.5936 4.6603 4.6785 4.9180 4.9298 5.1035 5.1522 5.2577 5.2689 5.6491 5.6549 5.7986 5.8025 7.5629 7.5716 7.5948 7.5999 7.9553 7.9672 8.1813 8.1816 8.3350 8.3385 10.0688 10.0714 11.5100 11.5121 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 ( 5950 PWs) bands (ev): -58.2232 -58.2232 -32.6664 -32.6664 -31.8432 -31.8432 -31.8428 -31.8428 -7.2398 -7.2394 -6.6780 -6.6779 -6.4363 -6.4355 -6.3759 -6.3755 0.6889 0.6942 0.8810 0.8826 1.3734 1.3780 1.6141 1.6171 1.9824 2.0062 2.0131 2.0157 2.0955 2.1108 2.3131 2.3248 2.4259 2.4502 2.4814 2.5051 2.9683 2.9822 3.0567 3.0669 3.5814 3.5882 3.7348 3.7738 3.8391 3.8585 3.9157 3.9885 3.9962 4.0217 4.0557 4.1140 4.1770 4.2364 4.3272 4.3634 4.3746 4.4557 4.5814 4.5987 4.9024 4.9202 5.0103 5.0252 5.2571 5.3013 5.6216 5.6536 5.7949 5.8052 7.5267 7.5412 7.6859 7.6922 8.0076 8.0162 8.1572 8.1625 8.3202 8.3279 10.8807 10.8819 11.5617 11.5772 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 ( 5954 PWs) bands (ev): -58.2232 -58.2232 -32.6665 -32.6665 -31.8434 -31.8434 -31.8429 -31.8429 -7.0688 -7.0682 -6.6328 -6.6318 -6.6138 -6.6119 -6.4239 -6.4237 0.8756 0.8805 0.9425 0.9431 1.2030 1.2061 1.8010 1.8028 1.9331 1.9383 1.9832 2.0075 2.1255 2.1260 2.1620 2.1624 2.3880 2.4023 2.4929 2.5039 2.7277 2.7425 2.8262 2.8432 3.6193 3.6258 3.7792 3.8286 3.8329 3.8618 3.9439 3.9715 4.0331 4.0447 4.0903 4.1467 4.1818 4.2675 4.3731 4.3977 4.5069 4.5387 4.6054 4.6378 4.7564 4.7936 4.8084 4.8168 5.4231 5.4590 5.4714 5.4748 6.0622 6.0696 7.6008 7.6105 7.8644 7.8788 7.8989 7.9034 8.3000 8.3125 8.4081 8.4121 11.2429 11.2442 11.8354 11.8381 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 ( 5926 PWs) bands (ev): -58.2232 -58.2232 -32.6663 -32.6663 -31.8430 -31.8430 -31.8430 -31.8430 -7.3480 -7.3480 -6.4663 -6.4663 -6.4640 -6.4600 -6.4353 -6.4353 0.6346 0.6352 0.6352 0.6408 1.4083 1.4083 1.6148 1.6148 1.9546 1.9831 1.9908 1.9908 2.3085 2.3085 2.3202 2.3208 2.4212 2.4212 2.8598 2.8598 2.9413 2.9624 2.9624 2.9711 3.7010 3.7010 3.7567 3.7615 3.7899 3.8097 3.8097 3.9413 3.9413 3.9508 4.0498 4.0498 4.2001 4.2091 4.2091 4.2633 4.5735 4.5908 4.5908 4.6830 4.8731 4.8731 5.0103 5.0103 5.3478 5.3478 5.7334 5.7540 5.7914 5.7914 7.6457 7.6472 7.6472 7.6492 7.9048 7.9048 8.3147 8.3147 8.3249 8.3251 10.1639 10.1639 11.6625 11.6662 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 ( 5947 PWs) bands (ev): -58.2232 -58.2232 -32.6665 -32.6665 -31.8433 -31.8433 -31.8430 -31.8430 -7.1706 -7.1703 -6.6586 -6.6583 -6.4600 -6.4579 -6.4380 -6.4368 0.7295 0.7360 0.8752 0.8781 1.2801 1.2818 1.6373 1.6413 1.9701 1.9885 2.0325 2.0346 2.1143 2.1266 2.2986 2.3026 2.3631 2.3790 2.5093 2.5155 2.9097 2.9136 2.9589 2.9590 3.6073 3.6245 3.7731 3.7953 3.8393 3.8845 3.9325 3.9557 3.9899 4.0031 4.0407 4.0537 4.2389 4.2813 4.3060 4.3478 4.4437 4.4640 4.5570 4.5691 4.7987 4.8251 4.8874 4.9520 5.5032 5.5349 5.7570 5.7661 5.7941 5.8129 7.6542 7.6692 7.6919 7.6973 8.0326 8.0434 8.3066 8.3071 8.3218 8.3269 10.7073 10.7111 11.7019 11.7054 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): -58.2232 -58.2232 -32.6666 -32.6666 -31.8434 -31.8434 -31.8431 -31.8431 -7.0102 -7.0097 -6.6275 -6.6265 -6.6091 -6.6072 -6.4740 -6.4740 0.8291 0.8343 0.8805 0.8829 1.0831 1.0836 1.6844 1.6872 2.0077 2.0298 2.0346 2.0348 2.1589 2.1647 2.1710 2.1754 2.3395 2.3471 2.5581 2.5649 2.7468 2.7627 2.8273 2.8385 3.6479 3.6716 3.7917 3.8346 3.8409 3.8639 3.9489 3.9666 4.0222 4.0262 4.0488 4.0523 4.1577 4.2307 4.3710 4.3820 4.4501 4.4808 4.5819 4.5929 4.6838 4.6846 4.7623 4.7673 5.7109 5.7244 5.7648 5.7662 6.1065 6.1117 7.6583 7.6634 7.8813 7.8876 8.0949 8.0999 8.3914 8.4030 8.4508 8.4519 10.8373 10.8407 11.4375 11.4388 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 ( 5938 PWs) bands (ev): -58.2232 -58.2232 -32.6667 -32.6667 -31.8434 -31.8434 -31.8434 -31.8434 -6.8729 -6.8729 -6.6205 -6.6205 -6.6169 -6.6146 -6.5805 -6.5805 0.7820 0.7820 0.7859 0.7926 0.8833 0.8833 1.5635 1.5635 2.0829 2.1092 2.1103 2.1103 2.2118 2.2163 2.2163 2.2266 2.2562 2.2562 2.6653 2.6653 2.7634 2.7765 2.7896 2.7896 3.7022 3.7022 3.7786 3.8734 3.8734 3.8944 3.9223 3.9223 4.0079 4.0141 4.0223 4.0223 4.2381 4.3000 4.3000 4.3120 4.3507 4.3507 4.5512 4.5610 4.5610 4.5948 4.5948 4.6073 6.1493 6.1530 6.1681 6.1681 6.2168 6.2168 7.8642 7.8642 7.8642 7.8647 8.3828 8.3828 8.5142 8.5219 8.5219 8.5220 10.4838 10.4838 10.9157 10.9190 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 6.9353 ev ! total energy = -597.83816565 Ry Harris-Foulkes estimate = -597.83816565 Ry estimated scf accuracy < 4.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -371.46743186 Ry hartree contribution = 241.51965746 Ry xc contribution = -174.69361152 Ry ewald contribution = -293.19677974 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 16 iterations Writing output data file VCu3S4.save init_run : 10.79s CPU 18.26s WALL ( 1 calls) electrons : 132.33s CPU 141.04s WALL ( 1 calls) Called by init_run: wfcinit : 2.10s CPU 3.23s WALL ( 1 calls) potinit : 0.47s CPU 1.61s WALL ( 1 calls) Called by electrons: c_bands : 83.98s CPU 88.28s WALL ( 16 calls) sum_band : 24.03s CPU 26.71s WALL ( 16 calls) v_of_rho : 0.61s CPU 1.42s WALL ( 17 calls) v_h : 0.04s CPU 0.05s WALL ( 17 calls) v_xc : 0.56s CPU 1.12s WALL ( 17 calls) newd : 24.43s CPU 24.70s WALL ( 17 calls) mix_rho : 0.71s CPU 1.45s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.24s WALL ( 330 calls) cegterg : 79.63s CPU 83.57s WALL ( 160 calls) Called by sum_band: sum_band:bec : 2.12s CPU 2.13s WALL ( 160 calls) addusdens : 10.14s CPU 11.65s WALL ( 16 calls) Called by *egterg: h_psi : 39.46s CPU 41.09s WALL ( 565 calls) s_psi : 7.63s CPU 7.86s WALL ( 565 calls) g_psi : 0.07s CPU 0.07s WALL ( 395 calls) cdiaghg : 19.16s CPU 20.18s WALL ( 555 calls) cegterg:over : 6.90s CPU 7.19s WALL ( 395 calls) cegterg:upda : 1.32s CPU 1.41s WALL ( 395 calls) cegterg:last : 0.82s CPU 0.86s WALL ( 160 calls) Called by h_psi: h_psi:vloc : 25.26s CPU 25.70s WALL ( 565 calls) h_psi:vnl : 14.13s CPU 15.30s WALL ( 565 calls) add_vuspsi : 5.70s CPU 5.88s WALL ( 565 calls) General routines calbec : 11.66s CPU 12.53s WALL ( 725 calls) fft : 1.88s CPU 3.17s WALL ( 511 calls) ffts : 0.06s CPU 0.06s WALL ( 132 calls) fftw : 26.65s CPU 27.38s WALL ( 153972 calls) interpolate : 0.38s CPU 0.38s WALL ( 132 calls) Parallel routines fft_scatter : 19.76s CPU 20.23s WALL ( 154615 calls) PWSCF : 2m32.46s CPU 3m10.04s WALL This run was terminated on: 23:59:59 1Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=