Program PWSCF v.5.1.1 starts on 2Nov2015 at 2:37:16 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) = 10.5239 a.u. unit-cell volume = 1165.5426 (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)= 10.523884 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 66.2 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 = 9.40E-04, avg # of iterations = 1.2 total cpu time spent up to now is 81.5 secs total energy = -589.43137028 Ry Harris-Foulkes estimate = -589.74408687 Ry estimated scf accuracy < 0.69010054 Ry iteration # 2 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.86E-04, avg # of iterations = 3.3 total cpu time spent up to now is 89.5 secs total energy = -589.51542933 Ry Harris-Foulkes estimate = -589.97109505 Ry estimated scf accuracy < 2.58216527 Ry iteration # 3 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.86E-04, avg # of iterations = 3.0 total cpu time spent up to now is 96.4 secs total energy = -589.65346174 Ry Harris-Foulkes estimate = -589.67403479 Ry estimated scf accuracy < 0.07940622 Ry iteration # 4 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.13E-04, avg # of iterations = 3.2 total cpu time spent up to now is 103.4 secs total energy = -589.66351543 Ry Harris-Foulkes estimate = -589.66802021 Ry estimated scf accuracy < 0.03654536 Ry iteration # 5 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.22E-05, avg # of iterations = 1.4 total cpu time spent up to now is 108.9 secs total energy = -589.66344571 Ry Harris-Foulkes estimate = -589.66581689 Ry estimated scf accuracy < 0.00987900 Ry iteration # 6 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.41E-05, avg # of iterations = 2.8 total cpu time spent up to now is 115.0 secs total energy = -589.66423716 Ry Harris-Foulkes estimate = -589.66622178 Ry estimated scf accuracy < 0.01193879 Ry iteration # 7 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.41E-05, avg # of iterations = 1.3 total cpu time spent up to now is 120.4 secs total energy = -589.66534429 Ry Harris-Foulkes estimate = -589.66563422 Ry estimated scf accuracy < 0.00147778 Ry iteration # 8 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.11E-06, avg # of iterations = 3.6 total cpu time spent up to now is 128.1 secs total energy = -589.66554448 Ry Harris-Foulkes estimate = -589.66561010 Ry estimated scf accuracy < 0.00041250 Ry iteration # 9 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.89E-07, avg # of iterations = 2.8 total cpu time spent up to now is 136.5 secs total energy = -589.66558497 Ry Harris-Foulkes estimate = -589.66558762 Ry estimated scf accuracy < 0.00000940 Ry iteration # 10 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.34E-08, avg # of iterations = 3.8 total cpu time spent up to now is 145.1 secs total energy = -589.66558842 Ry Harris-Foulkes estimate = -589.66558843 Ry estimated scf accuracy < 0.00000048 Ry iteration # 11 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.81E-10, avg # of iterations = 3.0 total cpu time spent up to now is 155.9 secs total energy = -589.66558860 Ry Harris-Foulkes estimate = -589.66558864 Ry estimated scf accuracy < 0.00000023 Ry iteration # 12 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.24E-10, avg # of iterations = 2.0 total cpu time spent up to now is 162.4 secs total energy = -589.66558866 Ry Harris-Foulkes estimate = -589.66558864 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.76E-11, avg # of iterations = 3.1 total cpu time spent up to now is 169.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6619 PWs) bands (ev): -58.1399 -58.1399 -32.5550 -32.5550 -31.7287 -31.7287 -31.7287 -31.7287 -7.4097 -7.4097 -6.3040 -6.3040 -6.3009 -6.3009 -6.3009 -6.3009 0.8407 0.8407 0.8407 0.8407 1.4148 1.4148 2.4537 2.4537 2.5014 2.5014 2.5014 2.5014 2.9226 2.9226 3.0329 3.0329 3.0329 3.0329 3.5552 3.5552 3.5552 3.5552 3.5827 3.5827 3.5827 3.5827 3.6161 3.6161 4.0558 4.0558 4.1151 4.1151 4.1151 4.1151 4.1945 4.1945 4.1945 4.1945 4.2554 4.2554 4.7856 4.7856 4.8711 4.8711 4.9485 4.9485 4.9485 4.9485 5.9307 5.9307 5.9307 5.9307 5.9562 5.9562 7.4098 7.4098 7.4098 7.4098 8.0066 8.0066 8.2168 8.2168 8.2168 8.2168 8.8957 8.8957 11.0536 11.0555 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): -58.1399 -58.1399 -32.5551 -32.5551 -31.7288 -31.7288 -31.7287 -31.7287 -7.3263 -7.3263 -6.4125 -6.4125 -6.3011 -6.3011 -6.2994 -6.2994 0.9406 0.9406 0.9978 0.9978 1.5374 1.5374 2.3305 2.3305 2.4991 2.4991 2.5291 2.5291 2.7977 2.7977 2.9494 2.9494 2.9976 2.9976 3.1957 3.1957 3.5558 3.5558 3.5878 3.5878 3.5969 3.5969 3.8061 3.8061 3.9856 3.9856 4.0621 4.0621 4.0833 4.0833 4.1951 4.1951 4.2332 4.2332 4.3312 4.3312 4.7883 4.7883 4.8512 4.8512 4.8805 4.8805 4.9440 4.9440 5.6845 5.6845 5.9316 5.9316 5.9381 5.9381 7.4005 7.4005 7.4799 7.4799 7.8317 7.8317 8.0803 8.0803 8.1841 8.1841 9.7387 9.7387 11.0117 11.0117 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): -58.1399 -58.1399 -32.5551 -32.5551 -31.7290 -31.7290 -31.7287 -31.7287 -7.1210 -7.1210 -6.6609 -6.6609 -6.2979 -6.2979 -6.2971 -6.2971 1.1545 1.1545 1.3937 1.3937 1.8556 1.8556 1.9501 1.9501 2.4628 2.4628 2.5454 2.5454 2.5775 2.5775 2.6694 2.6694 2.9040 2.9040 2.9354 2.9354 3.5407 3.5407 3.5637 3.5637 3.6282 3.6282 3.8622 3.8622 3.9878 3.9878 4.0068 4.0068 4.0688 4.0688 4.1776 4.1776 4.2255 4.2255 4.4134 4.4134 4.7985 4.7985 4.8181 4.8181 4.9081 4.9081 4.9640 4.9640 5.2862 5.2862 5.8974 5.8974 5.9367 5.9367 7.3146 7.3146 7.5681 7.5681 7.7649 7.7649 8.0205 8.0205 8.0925 8.0925 10.8358 10.8358 11.1545 11.1545 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): -58.1399 -58.1399 -32.5551 -32.5551 -31.7289 -31.7289 -31.7288 -31.7288 -7.2471 -7.2470 -6.4085 -6.4071 -6.3939 -6.3930 -6.3077 -6.3069 1.0435 1.0628 1.0833 1.0987 1.6373 1.6396 2.2151 2.2195 2.4999 2.5081 2.5295 2.5405 2.7236 2.7318 2.8101 2.8406 2.9265 2.9596 3.1759 3.1998 3.2689 3.2886 3.4955 3.5359 3.7188 3.7215 3.8690 3.8849 3.8975 3.9930 4.0105 4.0357 4.0616 4.1235 4.1754 4.1815 4.2806 4.2902 4.4406 4.4467 4.6251 4.7036 4.7926 4.8118 4.8675 4.8944 5.1882 5.1967 5.4258 5.4363 5.8256 5.8308 5.9821 6.0044 7.4640 7.4807 7.5082 7.5090 7.7570 7.7639 8.0011 8.0382 8.2633 8.2698 10.1188 10.1332 11.2503 11.2526 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): -58.1399 -58.1399 -32.5552 -32.5552 -31.7290 -31.7290 -31.7288 -31.7288 -7.0525 -7.0522 -6.6298 -6.6295 -6.3744 -6.3736 -6.3262 -6.3255 1.2122 1.2394 1.3986 1.4104 1.8561 1.8614 1.9236 1.9482 2.4027 2.4334 2.5056 2.5361 2.5550 2.5708 2.6725 2.6889 2.8456 2.8798 2.8903 2.9197 3.2804 3.3181 3.3762 3.4180 3.7420 3.7588 3.8494 3.8842 3.9348 3.9670 4.0301 4.0802 4.0886 4.1115 4.1462 4.2540 4.3326 4.3645 4.5191 4.5589 4.5844 4.6223 4.7700 4.7964 4.8952 4.9168 5.1404 5.1544 5.3389 5.3574 5.7507 5.7783 5.9141 5.9423 7.4242 7.4393 7.6206 7.6245 7.7841 7.8204 7.9215 7.9860 8.1804 8.1933 11.0034 11.0352 11.5294 11.5478 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): -58.1399 -58.1399 -32.5553 -32.5553 -31.7291 -31.7291 -31.7288 -31.7288 -6.8836 -6.8830 -6.5673 -6.5665 -6.5478 -6.5465 -6.3927 -6.3923 1.3531 1.3883 1.4317 1.4591 1.6553 1.6788 2.1318 2.1533 2.2864 2.3245 2.4915 2.4944 2.5844 2.6001 2.6116 2.6425 2.7715 2.7782 2.8572 2.8829 3.0928 3.1106 3.1605 3.2048 3.7847 3.8134 3.8999 3.9261 3.9330 3.9599 4.0604 4.0780 4.1288 4.1388 4.1720 4.2174 4.3613 4.4317 4.5276 4.5385 4.7314 4.7352 4.7630 4.7946 4.8436 4.8631 4.9687 4.9802 5.5573 5.5590 5.5621 5.5800 6.1354 6.1427 7.5239 7.5370 7.6493 7.6565 7.8658 7.8672 8.0826 8.1122 8.2613 8.2640 11.2197 11.2436 11.8155 11.8631 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): -58.1399 -58.1399 -32.5552 -32.5552 -31.7289 -31.7289 -31.7289 -31.7289 -7.1725 -7.1725 -6.4056 -6.4056 -6.4049 -6.4019 -6.3825 -6.3825 1.1242 1.1359 1.1359 1.1638 1.6924 1.6924 2.1059 2.1059 2.5177 2.5177 2.5287 2.5295 2.7060 2.7060 2.7480 2.7505 2.8728 2.8728 3.1400 3.1400 3.2517 3.3004 3.3004 3.3076 3.8348 3.8348 3.8682 3.9224 3.9256 3.9256 3.9454 4.0480 4.0616 4.0616 4.1538 4.1538 4.4247 4.4318 4.4318 4.4717 4.7023 4.7264 4.7264 4.8158 4.8326 4.8326 5.1490 5.1490 5.4306 5.4306 5.9225 5.9270 5.9270 5.9563 7.5721 7.5721 7.5768 7.5869 7.6761 7.6761 8.1478 8.1478 8.2509 8.2520 10.1384 10.1384 11.3636 11.3644 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): -58.1399 -58.1399 -32.5552 -32.5552 -31.7290 -31.7290 -31.7289 -31.7289 -6.9897 -6.9894 -6.6060 -6.6057 -6.4000 -6.3985 -6.3833 -6.3826 1.2186 1.2490 1.3605 1.3792 1.7132 1.7248 1.9376 1.9529 2.4312 2.4717 2.4908 2.5146 2.6034 2.6102 2.7045 2.7188 2.8120 2.8289 2.8600 2.8794 3.2387 3.2508 3.2883 3.2975 3.7531 3.7681 3.8740 3.8984 3.9355 3.9991 4.0344 4.0692 4.0885 4.0959 4.1571 4.1742 4.4692 4.5184 4.5495 4.5999 4.6253 4.6428 4.6924 4.7216 4.8234 4.8382 5.0515 5.1294 5.5821 5.5852 5.8567 5.8639 5.9121 5.9245 7.5790 7.5873 7.6285 7.6450 7.8190 7.8224 8.0970 8.1284 8.1761 8.1874 10.6971 10.7100 11.5531 11.5575 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): -58.1399 -58.1399 -32.5553 -32.5553 -31.7291 -31.7291 -31.7290 -31.7290 -6.8358 -6.8353 -6.5619 -6.5612 -6.5430 -6.5417 -6.4314 -6.4312 1.2588 1.2835 1.3173 1.3440 1.4900 1.5067 1.9290 1.9391 2.4645 2.5053 2.5423 2.5444 2.6189 2.6494 2.6523 2.6709 2.8130 2.8226 2.8764 2.8832 3.1083 3.1266 3.1602 3.1922 3.8027 3.8206 3.8915 3.9382 3.9387 3.9748 4.0530 4.0731 4.1061 4.1108 4.1379 4.1399 4.4021 4.4552 4.5722 4.5745 4.7107 4.7117 4.7411 4.7736 4.8684 4.8844 4.9424 4.9544 5.7990 5.8063 5.8131 5.8253 6.1790 6.1845 7.5786 7.5872 7.8703 7.8768 7.8837 7.8953 8.1931 8.2179 8.2948 8.2974 10.7408 10.7565 11.3398 11.3677 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): -58.1399 -58.1399 -32.5554 -32.5554 -31.7291 -31.7291 -31.7291 -31.7291 -6.7196 -6.7196 -6.5540 -6.5540 -6.5525 -6.5508 -6.5145 -6.5145 1.1533 1.1533 1.1582 1.1886 1.2531 1.2531 1.7363 1.7363 2.5951 2.6198 2.6290 2.6290 2.7115 2.7115 2.7294 2.7294 2.7402 2.7424 3.0150 3.0150 3.1206 3.1330 3.1368 3.1368 3.8175 3.8175 3.9248 3.9557 3.9557 4.0257 4.0398 4.0398 4.0967 4.1013 4.1155 4.1155 4.4109 4.4109 4.5997 4.6536 4.6562 4.6562 4.7587 4.7587 4.8359 4.8656 4.8656 4.8923 6.2091 6.2091 6.2393 6.2618 6.3010 6.3010 7.8440 7.8440 7.8500 7.8713 8.1685 8.1685 8.3408 8.3408 8.3867 8.3899 10.2545 10.2545 10.6997 10.7287 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 6.9644 ev ! total energy = -589.66558869 Ry Harris-Foulkes estimate = -589.66558866 Ry estimated scf accuracy < 4.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -363.42105964 Ry hartree contribution = 236.79695684 Ry xc contribution = -170.75396065 Ry ewald contribution = -292.28752524 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file VCu3Se4.save init_run : 5.97s CPU 22.55s WALL ( 1 calls) electrons : 100.66s CPU 104.41s WALL ( 1 calls) Called by init_run: wfcinit : 1.94s CPU 3.83s WALL ( 1 calls) potinit : 0.63s CPU 2.76s WALL ( 1 calls) Called by electrons: c_bands : 71.42s CPU 72.63s WALL ( 14 calls) sum_band : 15.72s CPU 16.25s WALL ( 14 calls) v_of_rho : 0.54s CPU 1.89s WALL ( 14 calls) v_h : 0.03s CPU 0.05s WALL ( 14 calls) v_xc : 0.50s CPU 1.29s WALL ( 14 calls) newd : 12.49s CPU 12.79s WALL ( 14 calls) mix_rho : 1.06s CPU 1.68s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.17s WALL ( 290 calls) cegterg : 68.73s CPU 69.84s WALL ( 140 calls) Called by sum_band: sum_band:bec : 0.88s CPU 0.92s WALL ( 140 calls) addusdens : 5.53s CPU 5.61s WALL ( 14 calls) Called by *egterg: h_psi : 33.02s CPU 33.99s WALL ( 525 calls) s_psi : 3.93s CPU 4.12s WALL ( 525 calls) g_psi : 0.07s CPU 0.14s WALL ( 375 calls) cdiaghg : 19.10s CPU 20.04s WALL ( 505 calls) cegterg:over : 5.69s CPU 5.61s WALL ( 375 calls) cegterg:upda : 1.33s CPU 1.45s WALL ( 375 calls) cegterg:last : 0.88s CPU 0.91s WALL ( 140 calls) Called by h_psi: h_psi:vloc : 25.18s CPU 25.53s WALL ( 525 calls) h_psi:vnl : 7.77s CPU 8.35s WALL ( 525 calls) add_vuspsi : 3.05s CPU 3.20s WALL ( 525 calls) General routines calbec : 6.62s CPU 6.90s WALL ( 665 calls) fft : 1.40s CPU 2.94s WALL ( 428 calls) ffts : 0.06s CPU 0.19s WALL ( 112 calls) fftw : 27.21s CPU 26.88s WALL ( 136316 calls) interpolate : 0.42s CPU 0.56s WALL ( 112 calls) Parallel routines fft_scatter : 21.13s CPU 19.83s WALL ( 136856 calls) PWSCF : 1m53.91s CPU 2m57.95s WALL This run was terminated on: 2:40:12 2Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=