Program PWSCF v.5.1.1 starts on 2Nov2015 at 3:43:19 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 118 35 10 6734 1075 162 Max 119 36 11 6739 1112 165 Sum 5705 1693 481 323389 52299 7809 bravais-lattice index = 14 lattice parameter (alat) = 10.5258 a.u. unit-cell volume = 1166.1706 (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)= 10.525774 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 Se read from file: /home/autes/Pseudo/Se_MT_PBE.UPF MD5 check sum: 8b5aa0a73ac3f20b8f2ba32420215307 Pseudo is Norm-conserving, Zval = 6.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Using radial grid of 1211 points, 3 beta functions with: l(1) = 0 l(2) = 1 l(3) = 1 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 Se 6.00 78.96000 Se( 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: 323389 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 52299 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.37 Mb ( 286, 84) NL pseudopotentials 0.36 Mb ( 143, 164) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.05 Mb ( 6739) G-vector shells 0.01 Mb ( 1192) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.47 Mb ( 286, 336) Each subspace H/S matrix 1.72 Mb ( 336, 336) Each matrix 0.42 Mb ( 164, 2, 84) Arrays for rho mixing 1.98 Mb ( 16200, 8) Initial potential from superposition of free atoms starting charge 69.99810, renormalised to 70.00000 Starting wfc are 106 randomized atomic wfcs total cpu time spent up to now is 69.6 secs per-process dynamical memory: 61.7 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.98E-04, avg # of iterations = 1.8 total cpu time spent up to now is 85.3 secs total energy = -589.46905956 Ry Harris-Foulkes estimate = -589.73342796 Ry estimated scf accuracy < 0.58981177 Ry iteration # 2 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.43E-04, avg # of iterations = 3.3 total cpu time spent up to now is 93.4 secs total energy = -589.52192522 Ry Harris-Foulkes estimate = -589.94073107 Ry estimated scf accuracy < 2.49015504 Ry iteration # 3 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.43E-04, avg # of iterations = 3.1 total cpu time spent up to now is 100.5 secs total energy = -589.65538337 Ry Harris-Foulkes estimate = -589.67202482 Ry estimated scf accuracy < 0.06471304 Ry iteration # 4 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.24E-05, avg # of iterations = 3.5 total cpu time spent up to now is 107.7 secs total energy = -589.66288773 Ry Harris-Foulkes estimate = -589.66643399 Ry estimated scf accuracy < 0.02603598 Ry iteration # 5 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.72E-05, avg # of iterations = 1.9 total cpu time spent up to now is 113.4 secs total energy = -589.66251647 Ry Harris-Foulkes estimate = -589.66496600 Ry estimated scf accuracy < 0.01042096 Ry iteration # 6 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.49E-05, avg # of iterations = 2.0 total cpu time spent up to now is 119.1 secs total energy = -589.66323879 Ry Harris-Foulkes estimate = -589.66528990 Ry estimated scf accuracy < 0.01323266 Ry iteration # 7 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.49E-05, avg # of iterations = 1.3 total cpu time spent up to now is 124.6 secs total energy = -589.66439312 Ry Harris-Foulkes estimate = -589.66468178 Ry estimated scf accuracy < 0.00163317 Ry iteration # 8 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.33E-06, avg # of iterations = 4.1 total cpu time spent up to now is 131.6 secs total energy = -589.66458896 Ry Harris-Foulkes estimate = -589.66464921 Ry estimated scf accuracy < 0.00036067 Ry iteration # 9 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.15E-07, avg # of iterations = 3.7 total cpu time spent up to now is 138.1 secs total energy = -589.66463373 Ry Harris-Foulkes estimate = -589.66463846 Ry estimated scf accuracy < 0.00002150 Ry iteration # 10 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.07E-08, avg # of iterations = 2.6 total cpu time spent up to now is 144.5 secs total energy = -589.66463731 Ry Harris-Foulkes estimate = -589.66463726 Ry estimated scf accuracy < 0.00000060 Ry iteration # 11 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.59E-10, avg # of iterations = 3.9 total cpu time spent up to now is 153.6 secs total energy = -589.66463757 Ry Harris-Foulkes estimate = -589.66463760 Ry estimated scf accuracy < 0.00000044 Ry iteration # 12 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.25E-10, avg # of iterations = 1.0 total cpu time spent up to now is 158.9 secs total energy = -589.66463763 Ry Harris-Foulkes estimate = -589.66463761 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.02E-11, avg # of iterations = 2.6 total cpu time spent up to now is 165.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6619 PWs) bands (ev): -58.2020 -58.2020 -32.6026 -32.6026 -31.7747 -31.7747 -31.7747 -31.7747 -7.3224 -7.3224 -6.2385 -6.2385 -6.2360 -6.2360 -6.2360 -6.2360 0.9495 0.9495 0.9495 0.9495 1.4258 1.4258 2.5619 2.5619 2.6033 2.6033 2.6033 2.6033 3.0032 3.0032 3.1098 3.1098 3.1098 3.1098 3.5563 3.5563 3.5563 3.5563 3.5897 3.5897 3.5959 3.5959 3.5959 3.5959 4.1146 4.1146 4.1510 4.1510 4.1510 4.1510 4.2674 4.2674 4.2674 4.2674 4.3162 4.3162 4.7309 4.7309 4.8532 4.8532 4.9503 4.9503 4.9503 4.9503 6.0140 6.0140 6.0140 6.0140 6.0344 6.0344 7.3596 7.3596 7.3596 7.3596 7.8503 7.8503 8.0585 8.0585 8.0585 8.0585 8.8614 8.8614 10.9735 10.9750 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 ( 6559 PWs) bands (ev): -58.2020 -58.2020 -32.6026 -32.6026 -31.7748 -31.7748 -31.7747 -31.7747 -7.2374 -7.2374 -6.3493 -6.3493 -6.2357 -6.2357 -6.2343 -6.2343 1.0564 1.0564 1.1070 1.1070 1.5540 1.5540 2.4334 2.4334 2.6011 2.6011 2.6288 2.6288 2.8695 2.8695 3.0274 3.0274 3.0723 3.0723 3.2182 3.2182 3.5506 3.5506 3.5768 3.5768 3.6209 3.6209 3.8034 3.8034 4.0110 4.0110 4.1091 4.1091 4.1137 4.1137 4.2683 4.2683 4.2840 4.2840 4.3979 4.3979 4.7627 4.7627 4.8374 4.8374 4.8844 4.8844 4.9477 4.9477 5.7560 5.7560 5.9860 5.9860 5.9919 5.9919 7.3362 7.3362 7.4348 7.4348 7.6981 7.6981 7.9360 7.9360 8.0374 8.0374 9.6908 9.6908 10.9938 10.9938 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 ( 6528 PWs) bands (ev): -58.2020 -58.2020 -32.6027 -32.6027 -31.7749 -31.7749 -31.7747 -31.7747 -7.0208 -7.0208 -6.6095 -6.6095 -6.2326 -6.2326 -6.2317 -6.2317 1.2922 1.2922 1.5070 1.5070 1.8940 1.8940 2.0469 2.0469 2.5075 2.5075 2.6326 2.6326 2.6641 2.6641 2.6855 2.6855 2.9867 2.9867 3.0170 3.0170 3.5539 3.5539 3.5715 3.5715 3.6503 3.6503 3.8887 3.8887 4.0053 4.0053 4.0195 4.0195 4.0807 4.0807 4.2172 4.2172 4.2539 4.2539 4.4740 4.4740 4.8505 4.8505 4.8636 4.8636 4.8848 4.8848 4.9579 4.9579 5.3405 5.3405 5.9121 5.9121 5.9512 5.9512 7.2384 7.2384 7.5269 7.5269 7.6312 7.6312 7.8861 7.8861 7.9552 7.9552 10.8212 10.8212 11.1850 11.1850 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 ( 6565 PWs) bands (ev): -58.2020 -58.2020 -32.6027 -32.6027 -31.7748 -31.7748 -31.7747 -31.7747 -7.1570 -7.1569 -6.3433 -6.3420 -6.3310 -6.3302 -6.2432 -6.2422 1.1608 1.1793 1.1950 1.2093 1.6584 1.6600 2.3131 2.3151 2.6033 2.6107 2.6267 2.6393 2.7845 2.7928 2.8753 2.9152 3.0050 3.0344 3.1910 3.2137 3.3026 3.3270 3.5035 3.5421 3.7247 3.7320 3.8800 3.9033 3.9061 4.0156 4.0199 4.0630 4.0909 4.1507 4.2294 4.2396 4.3383 4.3468 4.5154 4.5203 4.6423 4.7151 4.7949 4.8044 4.8338 4.8939 5.1777 5.1854 5.4818 5.4939 5.8632 5.8700 6.0270 6.0501 7.3997 7.4214 7.4426 7.4445 7.6432 7.6447 7.8583 7.8951 8.1179 8.1248 10.0855 10.1007 11.1990 11.2028 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 ( 6564 PWs) bands (ev): -58.2020 -58.2020 -32.6027 -32.6027 -31.7750 -31.7750 -31.7747 -31.7747 -6.9529 -6.9526 -6.5753 -6.5749 -6.3078 -6.3069 -6.2641 -6.2632 1.3410 1.3690 1.5101 1.5210 1.9133 1.9208 1.9979 2.0194 2.4451 2.4777 2.5764 2.6111 2.6469 2.6603 2.6998 2.7224 2.9192 2.9562 2.9685 3.0044 3.3137 3.3485 3.4092 3.4473 3.7583 3.7775 3.8675 3.9087 3.9586 3.9844 4.0526 4.0735 4.0901 4.1252 4.1895 4.2932 4.3707 4.3947 4.5694 4.6213 4.6505 4.6653 4.8011 4.8209 4.8840 4.9125 5.1736 5.1887 5.3484 5.3677 5.7563 5.7894 5.9147 5.9474 7.3504 7.3668 7.5602 7.5672 7.6594 7.6922 7.7885 7.8510 8.0435 8.0571 10.9934 11.0266 11.5726 11.5906 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 ( 6538 PWs) bands (ev): -58.2020 -58.2020 -32.6028 -32.6028 -31.7751 -31.7751 -31.7748 -31.7748 -6.7811 -6.7805 -6.5021 -6.5014 -6.4827 -6.4816 -6.3416 -6.3410 1.4547 1.4890 1.5425 1.5642 1.7416 1.7566 2.2000 2.2106 2.3270 2.3718 2.5616 2.5676 2.6748 2.6883 2.6937 2.7265 2.7733 2.7854 2.9488 2.9741 3.1456 3.1641 3.2093 3.2516 3.8208 3.8522 3.9178 3.9505 3.9575 3.9843 4.0825 4.1015 4.1381 4.1387 4.1664 4.2267 4.4080 4.4785 4.5622 4.5664 4.7087 4.7152 4.8082 4.8420 4.9124 4.9385 5.0200 5.0292 5.5604 5.5617 5.5747 5.5905 6.0807 6.0899 7.4692 7.4858 7.5246 7.5295 7.7827 7.7835 7.9507 7.9809 8.1267 8.1297 11.2385 11.2658 11.8231 11.8777 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 ( 6559 PWs) bands (ev): -58.2020 -58.2020 -32.6027 -32.6027 -31.7748 -31.7748 -31.7748 -31.7748 -7.0817 -7.0817 -6.3401 -6.3401 -6.3398 -6.3369 -6.3207 -6.3207 1.2368 1.2489 1.2489 1.2747 1.7144 1.7144 2.1943 2.1943 2.6168 2.6168 2.6257 2.6267 2.7748 2.7748 2.8058 2.8175 2.9533 2.9533 3.1457 3.1457 3.2902 3.3337 3.3337 3.3442 3.8376 3.8376 3.8806 3.9237 3.9534 3.9534 3.9588 4.0757 4.0961 4.0961 4.1867 4.1867 4.4998 4.4998 4.5102 4.5407 4.7188 4.7468 4.7468 4.7932 4.7932 4.8387 5.1969 5.1969 5.4176 5.4176 5.9573 5.9595 5.9595 5.9918 7.5023 7.5023 7.5132 7.5248 7.5520 7.5520 8.0088 8.0088 8.1085 8.1104 10.1204 10.1204 11.3055 11.3088 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 ( 6548 PWs) bands (ev): -58.2020 -58.2020 -32.6028 -32.6028 -31.7750 -31.7750 -31.7748 -31.7748 -6.8913 -6.8910 -6.5489 -6.5485 -6.3344 -6.3330 -6.3203 -6.3197 1.3348 1.3654 1.4641 1.4812 1.7732 1.7833 1.9902 2.0037 2.4918 2.5493 2.5510 2.5969 2.6921 2.7005 2.7368 2.7607 2.8954 2.9001 2.9384 2.9456 3.2761 3.2898 3.3206 3.3359 3.7771 3.7862 3.8928 3.9200 3.9592 4.0128 4.0400 4.0889 4.1167 4.1171 4.1930 4.2023 4.5420 4.5668 4.6206 4.6358 4.6572 4.6832 4.7201 4.7508 4.8282 4.8417 5.1071 5.1809 5.5663 5.5697 5.8523 5.8599 5.9107 5.9246 7.4959 7.5069 7.5567 7.5758 7.6925 7.6945 7.9633 7.9952 8.0461 8.0600 10.6897 10.7053 11.4987 11.5048 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 ( 6520 PWs) bands (ev): -58.2020 -58.2020 -32.6028 -32.6028 -31.7751 -31.7751 -31.7749 -31.7749 -6.7367 -6.7362 -6.4965 -6.4958 -6.4775 -6.4763 -6.3758 -6.3755 1.3486 1.3733 1.4102 1.4327 1.5591 1.5722 1.9552 1.9643 2.5447 2.5790 2.6251 2.6284 2.7090 2.7298 2.7339 2.7552 2.8881 2.8986 2.9170 2.9263 3.1580 3.1769 3.2032 3.2356 3.8337 3.8468 3.9157 3.9622 3.9641 4.0058 4.0752 4.0892 4.1245 4.1306 4.1563 4.1634 4.4349 4.4780 4.6069 4.6210 4.7519 4.7686 4.8004 4.8123 4.9297 4.9493 4.9966 5.0108 5.7842 5.7903 5.7966 5.8099 6.1271 6.1334 7.4882 7.4963 7.7562 7.7687 7.7948 7.8020 8.0673 8.0920 8.1607 8.1630 10.7324 10.7514 11.3191 11.3497 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 ( 6560 PWs) bands (ev): -58.2020 -58.2020 -32.6029 -32.6029 -31.7751 -31.7751 -31.7751 -31.7751 -6.6278 -6.6278 -6.4879 -6.4879 -6.4869 -6.4852 -6.4497 -6.4497 1.2280 1.2280 1.2304 1.2582 1.3156 1.3156 1.7324 1.7324 2.6912 2.7079 2.7193 2.7193 2.8044 2.8044 2.8194 2.8194 2.8250 2.8266 3.0545 3.0545 3.1625 3.1752 3.1804 3.1804 3.8451 3.8451 3.9641 3.9776 3.9776 4.0555 4.0740 4.0740 4.1169 4.1291 4.1414 4.1414 4.3996 4.3996 4.6823 4.7344 4.7344 4.7350 4.8111 4.8111 4.9199 4.9416 4.9416 4.9704 6.1640 6.1640 6.1963 6.2184 6.2610 6.2610 7.7376 7.7376 7.7441 7.7683 8.0361 8.0361 8.2185 8.2185 8.2623 8.2661 10.2351 10.2351 10.6579 10.6919 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 6.6996 ev ! total energy = -589.66463765 Ry Harris-Foulkes estimate = -589.66463763 Ry estimated scf accuracy < 5.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -355.88783283 Ry hartree contribution = 233.04780738 Ry xc contribution = -170.64195863 Ry ewald contribution = -296.18265357 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file VCu3Se4.save init_run : 6.49s CPU 24.87s WALL ( 1 calls) electrons : 92.11s CPU 96.56s WALL ( 1 calls) Called by init_run: wfcinit : 1.96s CPU 4.58s WALL ( 1 calls) potinit : 0.61s CPU 3.14s WALL ( 1 calls) Called by electrons: c_bands : 64.58s CPU 65.79s WALL ( 14 calls) sum_band : 15.64s CPU 16.76s WALL ( 14 calls) v_of_rho : 0.59s CPU 2.04s WALL ( 14 calls) v_h : 0.03s CPU 0.04s WALL ( 14 calls) v_xc : 0.56s CPU 1.13s WALL ( 14 calls) newd : 11.57s CPU 12.04s WALL ( 14 calls) mix_rho : 0.83s CPU 1.65s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.17s WALL ( 290 calls) cegterg : 62.11s CPU 63.09s WALL ( 140 calls) Called by sum_band: sum_band:bec : 0.88s CPU 0.92s WALL ( 140 calls) addusdens : 5.50s CPU 5.60s WALL ( 14 calls) Called by *egterg: h_psi : 29.92s CPU 31.18s WALL ( 528 calls) s_psi : 3.61s CPU 3.74s WALL ( 528 calls) g_psi : 0.06s CPU 0.07s WALL ( 378 calls) cdiaghg : 17.18s CPU 18.20s WALL ( 508 calls) cegterg:over : 5.17s CPU 5.11s WALL ( 378 calls) cegterg:upda : 1.21s CPU 1.31s WALL ( 378 calls) cegterg:last : 0.74s CPU 0.78s WALL ( 140 calls) Called by h_psi: h_psi:vloc : 22.58s CPU 22.94s WALL ( 528 calls) h_psi:vnl : 7.26s CPU 8.13s WALL ( 528 calls) add_vuspsi : 2.79s CPU 2.93s WALL ( 528 calls) General routines calbec : 6.28s CPU 6.85s WALL ( 668 calls) fft : 1.54s CPU 2.21s WALL ( 428 calls) ffts : 0.08s CPU 0.23s WALL ( 112 calls) fftw : 24.91s CPU 24.41s WALL ( 134396 calls) interpolate : 0.37s CPU 0.52s WALL ( 112 calls) Parallel routines fft_scatter : 19.85s CPU 18.08s WALL ( 134936 calls) PWSCF : 1m45.27s CPU 2m53.22s WALL This run was terminated on: 3:46: 8 2Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=