Program PWSCF v.5.1.1 starts on 31Oct2015 at 10:40:42 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 6704 1077 162 Max 119 36 11 6708 1104 165 Sum 5689 1685 481 321877 52179 7809 bravais-lattice index = 14 lattice parameter (alat) = 10.5137 a.u. unit-cell volume = 1162.1554 (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)= 10.513680 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: 321877 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 52179 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 ( 6707) G-vector shells 0.01 Mb ( 1190) 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 70.2 secs per-process dynamical memory: 61.8 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 = 9.71E-04, avg # of iterations = 1.2 total cpu time spent up to now is 85.7 secs total energy = -589.42161654 Ry Harris-Foulkes estimate = -589.74493757 Ry estimated scf accuracy < 0.71199640 Ry iteration # 2 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 3.3 total cpu time spent up to now is 93.8 secs total energy = -589.51235691 Ry Harris-Foulkes estimate = -589.97746883 Ry estimated scf accuracy < 2.61635339 Ry iteration # 3 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 3.1 total cpu time spent up to now is 100.7 secs total energy = -589.65179101 Ry Harris-Foulkes estimate = -589.67324440 Ry estimated scf accuracy < 0.08280610 Ry iteration # 4 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.18E-04, avg # of iterations = 3.2 total cpu time spent up to now is 107.6 secs total energy = -589.66234138 Ry Harris-Foulkes estimate = -589.66700419 Ry estimated scf accuracy < 0.03822543 Ry iteration # 5 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.46E-05, avg # of iterations = 1.3 total cpu time spent up to now is 113.0 secs total energy = -589.66230069 Ry Harris-Foulkes estimate = -589.66469774 Ry estimated scf accuracy < 0.00997400 Ry iteration # 6 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-05, avg # of iterations = 2.6 total cpu time spent up to now is 119.1 secs total energy = -589.66311745 Ry Harris-Foulkes estimate = -589.66509117 Ry estimated scf accuracy < 0.01171785 Ry iteration # 7 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-05, avg # of iterations = 1.3 total cpu time spent up to now is 124.5 secs total energy = -589.66421780 Ry Harris-Foulkes estimate = -589.66451286 Ry estimated scf accuracy < 0.00150196 Ry iteration # 8 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.15E-06, avg # of iterations = 3.4 total cpu time spent up to now is 131.2 secs total energy = -589.66442209 Ry Harris-Foulkes estimate = -589.66448650 Ry estimated scf accuracy < 0.00039955 Ry iteration # 9 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.71E-07, avg # of iterations = 2.0 total cpu time spent up to now is 137.0 secs total energy = -589.66446049 Ry Harris-Foulkes estimate = -589.66446296 Ry estimated scf accuracy < 0.00000926 Ry iteration # 10 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.32E-08, avg # of iterations = 3.9 total cpu time spent up to now is 145.7 secs total energy = -589.66446430 Ry Harris-Foulkes estimate = -589.66446435 Ry estimated scf accuracy < 0.00000052 Ry iteration # 11 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.46E-10, avg # of iterations = 3.0 total cpu time spent up to now is 153.7 secs total energy = -589.66446447 Ry Harris-Foulkes estimate = -589.66446460 Ry estimated scf accuracy < 0.00000048 Ry iteration # 12 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.83E-10, avg # of iterations = 2.0 total cpu time spent up to now is 162.6 secs total energy = -589.66446456 Ry Harris-Foulkes estimate = -589.66446454 Ry estimated scf accuracy < 0.00000003 Ry iteration # 13 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.25E-11, avg # of iterations = 2.9 total cpu time spent up to now is 168.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6619 PWs) bands (ev): -58.0954 -58.0954 -32.5128 -32.5128 -31.6868 -31.6868 -31.6868 -31.6868 -7.3973 -7.3973 -6.2827 -6.2827 -6.2795 -6.2795 -6.2795 -6.2795 0.8501 0.8501 0.8501 0.8501 1.4357 1.4357 2.4660 2.4660 2.5140 2.5140 2.5140 2.5140 2.9397 2.9397 3.0503 3.0503 3.0503 3.0503 3.5767 3.5767 3.5767 3.5767 3.6107 3.6107 3.6107 3.6107 3.6451 3.6451 4.0776 4.0776 4.1375 4.1375 4.1375 4.1375 4.2154 4.2154 4.2154 4.2154 4.2770 4.2770 4.8181 4.8181 4.9022 4.9022 4.9767 4.9767 4.9767 4.9767 5.9567 5.9567 5.9567 5.9567 5.9826 5.9826 7.4523 7.4523 7.4523 7.4523 8.0588 8.0588 8.2696 8.2696 8.2696 8.2696 8.9435 8.9435 11.1011 11.1025 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 ( 6523 PWs) bands (ev): -58.0954 -58.0954 -32.5129 -32.5129 -31.6869 -31.6869 -31.6868 -31.6868 -7.3135 -7.3135 -6.3918 -6.3918 -6.2797 -6.2797 -6.2780 -6.2780 0.9499 0.9499 1.0076 1.0076 1.5581 1.5581 2.3431 2.3431 2.5120 2.5120 2.5422 2.5422 2.8148 2.8148 2.9665 2.9665 3.0150 3.0150 3.2192 3.2192 3.5829 3.5829 3.6140 3.6140 3.6215 3.6215 3.8314 3.8314 4.0093 4.0093 4.0840 4.0840 4.1061 4.1061 4.2158 4.2158 4.2553 4.2553 4.3527 4.3527 4.8174 4.8174 4.8814 4.8814 4.9099 4.9099 4.9722 4.9722 5.7113 5.7113 5.9603 5.9603 5.9667 5.9667 7.4439 7.4439 7.5226 7.5226 7.8813 7.8813 8.1320 8.1320 8.2362 8.2362 9.7890 9.7890 11.0523 11.0523 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 ( 6523 PWs) bands (ev): -58.0954 -58.0954 -32.5130 -32.5130 -31.6871 -31.6871 -31.6868 -31.6868 -7.1079 -7.1079 -6.6410 -6.6410 -6.2765 -6.2765 -6.2757 -6.2757 1.1631 1.1631 1.4040 1.4040 1.8762 1.8762 1.9627 1.9627 2.4805 2.4805 2.5594 2.5594 2.5914 2.5914 2.6931 2.6931 2.9203 2.9203 2.9518 2.9518 3.5678 3.5678 3.5912 3.5912 3.6499 3.6499 3.8843 3.8843 4.0099 4.0099 4.0310 4.0310 4.0947 4.0947 4.1997 4.1997 4.2485 4.2485 4.4354 4.4354 4.8225 4.8225 4.8425 4.8425 4.9395 4.9395 4.9952 4.9952 5.3134 5.3134 5.9293 5.9293 5.9684 5.9684 7.3584 7.3584 7.6113 7.6113 7.8141 7.8141 8.0715 8.0715 8.1437 8.1437 10.8827 10.8827 11.1916 11.1916 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 ( 6542 PWs) bands (ev): -58.0954 -58.0954 -32.5129 -32.5129 -31.6870 -31.6870 -31.6868 -31.6868 -7.2340 -7.2339 -6.3879 -6.3865 -6.3731 -6.3721 -6.2864 -6.2856 1.0530 1.0723 1.0933 1.1086 1.6581 1.6604 2.2281 2.2326 2.5128 2.5210 2.5429 2.5539 2.7412 2.7494 2.8276 2.8575 2.9433 2.9767 3.2001 3.2246 3.2915 3.3107 3.5221 3.5627 3.7431 3.7452 3.8920 3.9088 3.9220 4.0165 4.0364 4.0592 4.0847 4.1465 4.1970 4.2030 4.3028 4.3126 4.4617 4.4680 4.6510 4.7297 4.8191 4.8416 4.9012 4.9250 5.2186 5.2272 5.4527 5.4633 5.8548 5.8600 6.0119 6.0341 7.5077 7.5242 7.5523 7.5531 7.8051 7.8123 8.0522 8.0892 8.3162 8.3227 10.1683 10.1825 11.2932 11.2953 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 ( 6522 PWs) bands (ev): -58.0954 -58.0954 -32.5130 -32.5130 -31.6871 -31.6871 -31.6869 -31.6869 -7.0390 -7.0386 -6.6099 -6.6096 -6.3537 -6.3529 -6.3047 -6.3040 1.2217 1.2488 1.4092 1.4210 1.8735 1.8791 1.9397 1.9641 2.4206 2.4510 2.5210 2.5507 2.5694 2.5852 2.6939 2.7095 2.8633 2.8961 2.9081 2.9359 3.3037 3.3416 3.4002 3.4423 3.7650 3.7818 3.8730 3.9071 3.9576 3.9903 4.0529 4.1066 4.1137 4.1373 4.1690 4.2770 4.3562 4.3888 4.5426 4.5808 4.6065 4.6465 4.7960 4.8223 4.9279 4.9487 5.1676 5.1815 5.3688 5.3873 5.7825 5.8096 5.9474 5.9751 7.4683 7.4833 7.6653 7.6690 7.8330 7.8695 7.9716 8.0362 8.2326 8.2454 11.0512 11.0828 11.5651 11.5836 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 ( 6518 PWs) bands (ev): -58.0954 -58.0954 -32.5131 -32.5131 -31.6872 -31.6872 -31.6869 -31.6869 -6.8693 -6.8687 -6.5477 -6.5470 -6.5281 -6.5268 -6.3709 -6.3705 1.3651 1.4001 1.4427 1.4705 1.6696 1.6938 2.1496 2.1713 2.3042 2.3422 2.5070 2.5097 2.5993 2.6153 2.6268 2.6580 2.7950 2.8018 2.8723 2.8982 3.1137 3.1314 3.1822 3.2268 3.8058 3.8344 3.9232 3.9490 3.9558 3.9826 4.0837 4.1006 4.1549 4.1656 4.1992 4.2433 4.3841 4.4542 4.5527 4.5639 4.7624 4.7662 4.7881 4.8190 4.8675 4.8857 4.9940 5.0056 5.5887 5.5904 5.5930 5.6109 6.1737 6.1809 7.5675 7.5805 7.6967 7.7040 7.9133 7.9147 8.1337 8.1632 8.3139 8.3165 11.2620 11.2854 11.8599 11.9070 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 ( 6541 PWs) bands (ev): -58.0954 -58.0954 -32.5130 -32.5130 -31.6870 -31.6870 -31.6870 -31.6870 -7.1590 -7.1590 -6.3850 -6.3850 -6.3842 -6.3813 -6.3615 -6.3615 1.1344 1.1460 1.1460 1.1739 1.7132 1.7132 2.1196 2.1196 2.5310 2.5310 2.5422 2.5430 2.7229 2.7229 2.7658 2.7677 2.8890 2.8890 3.1659 3.1659 3.2739 3.3230 3.3230 3.3300 3.8601 3.8601 3.8913 3.9478 3.9482 3.9482 3.9705 4.0704 4.0840 4.0840 4.1767 4.1767 4.4454 4.4539 4.4539 4.4934 4.7286 4.7526 4.7526 4.8421 4.8666 4.8666 5.1753 5.1753 5.4624 5.4624 5.9528 5.9573 5.9573 5.9865 7.6169 7.6169 7.6214 7.6313 7.7240 7.7240 8.1997 8.1997 8.3033 8.3044 10.1847 10.1847 11.4073 11.4095 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 ( 6503 PWs) bands (ev): -58.0954 -58.0954 -32.5131 -32.5131 -31.6871 -31.6871 -31.6870 -31.6870 -6.9757 -6.9753 -6.5861 -6.5858 -6.3794 -6.3778 -6.3623 -6.3616 1.2289 1.2593 1.3718 1.3905 1.7295 1.7412 1.9562 1.9715 2.4477 2.4869 2.5072 2.5293 2.6179 2.6244 2.7247 2.7380 2.8279 2.8461 2.8777 2.8985 3.2616 3.2735 3.3114 3.3202 3.7750 3.7909 3.8976 3.9214 3.9583 4.0234 4.0594 4.0929 4.1115 4.1197 4.1801 4.1982 4.4907 4.5412 4.5717 4.6234 4.6505 4.6691 4.7190 4.7481 4.8538 4.8684 5.0772 5.1553 5.6145 5.6175 5.8901 5.8972 5.9451 5.9575 7.6245 7.6328 7.6741 7.6904 7.8681 7.8717 8.1483 8.1797 8.2275 8.2386 10.7425 10.7549 11.5995 11.6036 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 ( 6514 PWs) bands (ev): -58.0953 -58.0953 -32.5131 -32.5131 -31.6872 -31.6872 -31.6870 -31.6870 -6.8208 -6.8204 -6.5424 -6.5416 -6.5233 -6.5220 -6.4102 -6.4100 1.2712 1.2958 1.3295 1.3565 1.5048 1.5218 1.9501 1.9602 2.4796 2.5209 2.5569 2.5590 2.6336 2.6648 2.6676 2.6859 2.8281 2.8383 2.8982 2.9055 3.1293 3.1476 3.1821 3.2142 3.8242 3.8428 3.9145 3.9610 3.9615 3.9972 4.0761 4.0970 4.1298 4.1347 4.1622 4.1636 4.4257 4.4793 4.5985 4.6000 4.7340 4.7361 4.7665 4.8004 4.8932 4.9084 4.9678 4.9794 5.8328 5.8401 5.8469 5.8591 6.2172 6.2228 7.6247 7.6334 7.9188 7.9252 7.9319 7.9436 8.2445 8.2693 8.3473 8.3499 10.7859 10.8012 11.3871 11.4149 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 ( 6533 PWs) bands (ev): -58.0953 -58.0953 -32.5132 -32.5132 -31.6872 -31.6872 -31.6872 -31.6872 -6.7034 -6.7034 -6.5344 -6.5344 -6.5329 -6.5311 -6.4946 -6.4946 1.1665 1.1665 1.1717 1.2023 1.2676 1.2676 1.7597 1.7597 2.6091 2.6342 2.6434 2.6434 2.7259 2.7259 2.7442 2.7442 2.7555 2.7577 3.0367 3.0367 3.1421 3.1545 3.1584 3.1584 3.8400 3.8400 3.9460 3.9791 3.9791 4.0479 4.0621 4.0621 4.1203 4.1240 4.1384 4.1384 4.4389 4.4389 4.6218 4.6756 4.6785 4.6785 4.7843 4.7843 4.8579 4.8885 4.8885 4.9149 6.2471 6.2471 6.2772 6.2999 6.3390 6.3390 7.8933 7.8933 7.8993 7.9204 8.2199 8.2199 8.3927 8.3927 8.4388 8.4421 10.2995 10.2995 10.7481 10.7763 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 7.0083 ev ! total energy = -589.66446459 Ry Harris-Foulkes estimate = -589.66446457 Ry estimated scf accuracy < 6.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -363.60776275 Ry hartree contribution = 236.96594622 Ry xc contribution = -170.77415719 Ry ewald contribution = -292.24849087 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file VCu3Se4.save init_run : 6.84s CPU 25.83s WALL ( 1 calls) electrons : 94.80s CPU 99.23s WALL ( 1 calls) Called by init_run: wfcinit : 2.40s CPU 4.54s WALL ( 1 calls) potinit : 0.96s CPU 2.92s WALL ( 1 calls) Called by electrons: c_bands : 64.61s CPU 66.16s WALL ( 14 calls) sum_band : 17.57s CPU 18.38s WALL ( 14 calls) v_of_rho : 0.91s CPU 2.15s WALL ( 14 calls) v_h : 0.03s CPU 0.13s WALL ( 14 calls) v_xc : 0.86s CPU 1.41s WALL ( 14 calls) newd : 11.75s CPU 12.09s WALL ( 14 calls) mix_rho : 0.88s CPU 1.77s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.18s WALL ( 290 calls) cegterg : 62.10s CPU 63.21s WALL ( 140 calls) Called by sum_band: sum_band:bec : 1.01s CPU 1.04s WALL ( 140 calls) addusdens : 6.29s CPU 6.30s WALL ( 14 calls) Called by *egterg: h_psi : 30.46s CPU 31.44s WALL ( 512 calls) s_psi : 3.69s CPU 3.72s WALL ( 512 calls) g_psi : 0.07s CPU 0.07s WALL ( 362 calls) cdiaghg : 17.07s CPU 18.34s WALL ( 492 calls) cegterg:over : 5.26s CPU 5.17s WALL ( 362 calls) cegterg:upda : 1.27s CPU 1.37s WALL ( 362 calls) cegterg:last : 0.79s CPU 0.82s WALL ( 140 calls) Called by h_psi: h_psi:vloc : 22.78s CPU 23.15s WALL ( 512 calls) h_psi:vnl : 7.62s CPU 8.19s WALL ( 512 calls) add_vuspsi : 2.85s CPU 3.08s WALL ( 512 calls) General routines calbec : 6.64s CPU 6.94s WALL ( 652 calls) fft : 1.79s CPU 3.07s WALL ( 428 calls) ffts : 0.07s CPU 0.20s WALL ( 112 calls) fftw : 25.44s CPU 25.41s WALL ( 136308 calls) interpolate : 0.44s CPU 0.58s WALL ( 112 calls) Parallel routines fft_scatter : 19.60s CPU 19.04s WALL ( 136848 calls) PWSCF : 1m48.43s CPU 2m57.02s WALL This run was terminated on: 10:43:35 31Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=