Program PWSCF v.5.1.1 starts on 1Nov2015 at 8: 8:23 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 119 35 10 6753 1083 162 Max 120 36 11 6755 1107 165 Sum 5713 1693 481 324157 52515 7809 bravais-lattice index = 14 lattice parameter (alat) = 10.5296 a.u. unit-cell volume = 1167.4273 (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)= 10.529553 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: 324157 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 52515 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 ( 6753) G-vector shells 0.01 Mb ( 1237) 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 41.1 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 = 9.29E-04, avg # of iterations = 1.1 total cpu time spent up to now is 57.1 secs total energy = -589.43469072 Ry Harris-Foulkes estimate = -589.74367425 Ry estimated scf accuracy < 0.68241500 Ry iteration # 2 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.75E-04, avg # of iterations = 3.3 total cpu time spent up to now is 65.1 secs total energy = -589.51656931 Ry Harris-Foulkes estimate = -589.96839083 Ry estimated scf accuracy < 2.56585331 Ry iteration # 3 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.75E-04, avg # of iterations = 3.1 total cpu time spent up to now is 71.9 secs total energy = -589.65405790 Ry Harris-Foulkes estimate = -589.67427609 Ry estimated scf accuracy < 0.07794758 Ry iteration # 4 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.11E-04, avg # of iterations = 3.2 total cpu time spent up to now is 79.1 secs total energy = -589.66389136 Ry Harris-Foulkes estimate = -589.66833129 Ry estimated scf accuracy < 0.03582649 Ry iteration # 5 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.12E-05, avg # of iterations = 1.3 total cpu time spent up to now is 84.5 secs total energy = -589.66380796 Ry Harris-Foulkes estimate = -589.66617003 Ry estimated scf accuracy < 0.00987611 Ry iteration # 6 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.41E-05, avg # of iterations = 2.5 total cpu time spent up to now is 90.5 secs total energy = -589.66461000 Ry Harris-Foulkes estimate = -589.66657349 Ry estimated scf accuracy < 0.01181778 Ry iteration # 7 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.41E-05, avg # of iterations = 1.2 total cpu time spent up to now is 95.9 secs total energy = -589.66570628 Ry Harris-Foulkes estimate = -589.66599303 Ry estimated scf accuracy < 0.00147125 Ry iteration # 8 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.10E-06, avg # of iterations = 4.0 total cpu time spent up to now is 102.7 secs total energy = -589.66589766 Ry Harris-Foulkes estimate = -589.66596468 Ry estimated scf accuracy < 0.00039784 Ry iteration # 9 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.68E-07, avg # of iterations = 1.9 total cpu time spent up to now is 108.4 secs total energy = -589.66594048 Ry Harris-Foulkes estimate = -589.66594516 Ry estimated scf accuracy < 0.00001938 Ry iteration # 10 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.77E-08, avg # of iterations = 3.4 total cpu time spent up to now is 115.6 secs total energy = -589.66594461 Ry Harris-Foulkes estimate = -589.66594479 Ry estimated scf accuracy < 0.00000083 Ry iteration # 11 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.19E-09, avg # of iterations = 3.4 total cpu time spent up to now is 124.2 secs total energy = -589.66594494 Ry Harris-Foulkes estimate = -589.66594506 Ry estimated scf accuracy < 0.00000042 Ry iteration # 12 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.02E-10, avg # of iterations = 2.0 total cpu time spent up to now is 130.5 secs total energy = -589.66594500 Ry Harris-Foulkes estimate = -589.66594499 Ry estimated scf accuracy < 0.00000005 Ry iteration # 13 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.71E-11, avg # of iterations = 2.9 total cpu time spent up to now is 137.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6619 PWs) bands (ev): -58.1621 -58.1621 -32.5766 -32.5766 -31.7502 -31.7502 -31.7502 -31.7502 -7.4208 -7.4208 -6.3189 -6.3189 -6.3159 -6.3159 -6.3159 -6.3159 0.8303 0.8303 0.8303 0.8303 1.4025 1.4025 2.4418 2.4418 2.4895 2.4895 2.4895 2.4895 2.9095 2.9095 3.0198 3.0198 3.0198 3.0198 3.5419 3.5419 3.5419 3.5419 3.5674 3.5674 3.5674 3.5674 3.6009 3.6009 4.0406 4.0406 4.1005 4.1005 4.1005 4.1005 4.1799 4.1799 4.1799 4.1799 4.2408 4.2408 4.7692 4.7692 4.8551 4.8551 4.9326 4.9326 4.9326 4.9326 5.9121 5.9121 5.9121 5.9121 5.9377 5.9377 7.3881 7.3881 7.3881 7.3881 7.9844 7.9844 8.1945 8.1945 8.1945 8.1945 8.8701 8.8701 11.0308 11.0323 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): -58.1621 -58.1621 -32.5766 -32.5766 -31.7503 -31.7503 -31.7502 -31.7502 -7.3377 -7.3377 -6.4270 -6.4270 -6.3160 -6.3160 -6.3143 -6.3143 0.9301 0.9301 0.9872 0.9872 1.5248 1.5248 2.3186 2.3186 2.4871 2.4871 2.5172 2.5172 2.7850 2.7850 2.9364 2.9364 2.9845 2.9845 3.1815 3.1815 3.5406 3.5406 3.5727 3.5727 3.5831 3.5831 3.7920 3.7920 3.9712 3.9712 4.0475 4.0475 4.0693 4.0693 4.1803 4.1803 4.2188 4.2188 4.3162 4.3162 4.7721 4.7721 4.8350 4.8350 4.8644 4.8644 4.9281 4.9281 5.6661 5.6661 5.9130 5.9130 5.9195 5.9195 7.3789 7.3789 7.4578 7.4578 7.8099 7.8099 8.0579 8.0579 8.1616 8.1616 9.7124 9.7124 10.9895 10.9895 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 ( 6540 PWs) bands (ev): -58.1621 -58.1621 -32.5767 -32.5767 -31.7505 -31.7505 -31.7502 -31.7502 -7.1330 -7.1330 -6.6744 -6.6744 -6.3129 -6.3129 -6.3121 -6.3121 1.1434 1.1434 1.3826 1.3826 1.8423 1.8423 1.9386 1.9386 2.4510 2.4510 2.5331 2.5331 2.5654 2.5654 2.6557 2.6557 2.8911 2.8911 2.9226 2.9226 3.5248 3.5248 3.5478 3.5478 3.6150 3.6150 3.8485 3.8485 3.9741 3.9741 3.9925 3.9925 4.0544 4.0544 4.1634 4.1634 4.2113 4.2113 4.3982 4.3982 4.7824 4.7824 4.8020 4.8020 4.8915 4.8915 4.9472 4.9472 5.2684 5.2684 5.8788 5.8788 5.9182 5.9182 7.2934 7.2934 7.5455 7.5455 7.7434 7.7434 7.9982 7.9982 8.0701 8.0701 10.8098 10.8098 11.1321 11.1322 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): -58.1621 -58.1621 -32.5767 -32.5767 -31.7504 -31.7504 -31.7503 -31.7503 -7.2588 -7.2587 -6.4230 -6.4217 -6.4085 -6.4076 -6.3227 -6.3219 1.0327 1.0520 1.0726 1.0879 1.6246 1.6269 2.2033 2.2077 2.4880 2.4962 2.5175 2.5285 2.7110 2.7191 2.7974 2.8279 2.9136 2.9466 3.1615 3.1853 3.2547 3.2744 3.4801 3.5206 3.7050 3.7078 3.8551 3.8707 3.8833 3.9789 3.9958 4.0213 4.0475 4.1094 4.1610 4.1670 4.2656 4.2752 4.4254 4.4314 4.6097 4.6881 4.7769 4.7954 4.8504 4.8779 5.1716 5.1802 5.4079 5.4184 5.8074 5.8125 5.9632 5.9855 7.4420 7.4588 7.4863 7.4871 7.7353 7.7423 7.9791 8.0161 8.2403 8.2469 10.0923 10.1066 11.2282 11.2305 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 ( 6582 PWs) bands (ev): -58.1621 -58.1621 -32.5768 -32.5768 -31.7505 -31.7505 -31.7503 -31.7503 -7.0648 -7.0645 -6.6434 -6.6432 -6.3891 -6.3883 -6.3410 -6.3403 1.2009 1.2282 1.3874 1.3992 1.8430 1.8483 1.9117 1.9364 2.3907 2.4212 2.4933 2.5239 2.5428 2.5586 2.6594 2.6760 2.8326 2.8670 2.8772 2.9070 3.2658 3.3036 3.3612 3.4030 3.7283 3.7449 3.8354 3.8703 3.9209 3.9530 4.0163 4.0654 4.0741 4.0970 4.1316 4.2393 4.3176 4.3495 4.5035 4.5435 4.5688 4.6067 4.7538 4.7802 4.8779 4.8995 5.1232 5.1372 5.3219 5.3403 5.7325 5.7602 5.8955 5.9236 7.4026 7.4177 7.5982 7.6020 7.7625 7.7988 7.8996 7.9640 8.1575 8.1704 10.9765 11.0085 11.5074 11.5257 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 ( 6552 PWs) bands (ev): -58.1620 -58.1620 -32.5768 -32.5768 -31.7506 -31.7506 -31.7504 -31.7504 -6.8965 -6.8960 -6.5812 -6.5805 -6.5618 -6.5605 -6.4073 -6.4069 1.3415 1.3767 1.4204 1.4477 1.6433 1.6667 2.1188 2.1404 2.2743 2.3123 2.4795 2.4824 2.5719 2.5877 2.5992 2.6299 2.7583 2.7649 2.8446 2.8703 3.0787 3.0965 3.1462 3.1903 3.7712 3.7998 3.8858 3.9122 3.9190 3.9459 4.0462 4.0641 4.1139 4.1240 4.1571 4.2026 4.3462 4.4165 4.5122 4.5229 4.7145 4.7183 4.7467 4.7783 4.8277 4.8473 4.9520 4.9635 5.5395 5.5413 5.5443 5.5622 6.1163 6.1236 7.5016 7.5147 7.6285 7.6357 7.8428 7.8443 8.0599 8.0895 8.2380 8.2407 11.1947 11.2188 11.7898 11.8374 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 ( 6577 PWs) bands (ev): -58.1621 -58.1621 -32.5767 -32.5767 -31.7504 -31.7504 -31.7504 -31.7504 -7.1844 -7.1844 -6.4202 -6.4202 -6.4194 -6.4165 -6.3972 -6.3972 1.1132 1.1250 1.1250 1.1529 1.6796 1.6796 2.0940 2.0940 2.5056 2.5056 2.5166 2.5175 2.6934 2.6934 2.7354 2.7379 2.8600 2.8600 3.1253 3.1253 3.2375 3.2862 3.2862 3.2933 3.8205 3.8205 3.8544 3.9079 3.9117 3.9117 3.9309 4.0342 4.0474 4.0474 4.1395 4.1395 4.4092 4.4163 4.4163 4.4564 4.6866 4.7105 4.7105 4.7999 4.8155 4.8155 5.1319 5.1319 5.4134 5.4134 5.9038 5.9084 5.9084 5.9377 7.5498 7.5498 7.5545 7.5646 7.6549 7.6549 8.1251 8.1251 8.2281 8.2292 10.1130 10.1130 11.3409 11.3431 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): -58.1620 -58.1620 -32.5768 -32.5768 -31.7506 -31.7506 -31.7504 -31.7504 -7.0022 -7.0019 -6.6198 -6.6194 -6.4146 -6.4131 -6.3979 -6.3972 1.2073 1.2378 1.3493 1.3680 1.7010 1.7126 1.9250 1.9403 2.4191 2.4594 2.4788 2.5025 2.5912 2.5980 2.6915 2.7060 2.7994 2.8160 2.8470 2.8661 3.2241 3.2363 3.2739 3.2830 3.7396 3.7545 3.8600 3.8845 3.9216 3.9848 4.0201 4.0551 4.0744 4.0817 4.1427 4.1595 4.4536 4.5029 4.5336 4.5840 4.6094 4.6269 4.6764 4.7055 4.8066 4.8215 5.0344 5.1124 5.5646 5.5677 5.8383 5.8455 5.8936 5.9061 7.5570 7.5653 7.6060 7.6225 7.7972 7.8008 8.0744 8.1057 8.1534 8.1646 10.6716 10.6847 11.5289 11.5333 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 ( 6531 PWs) bands (ev): -58.1620 -58.1620 -32.5769 -32.5769 -31.7506 -31.7506 -31.7505 -31.7505 -6.8489 -6.8484 -6.5759 -6.5752 -6.5570 -6.5557 -6.4459 -6.4457 1.2474 1.2722 1.3062 1.3329 1.4783 1.4951 1.9160 1.9261 2.4523 2.4931 2.5302 2.5323 2.6065 2.6371 2.6399 2.6585 2.8005 2.8100 2.8628 2.8695 3.0943 3.1126 3.1461 3.1780 3.7891 3.8069 3.8775 3.9243 3.9247 3.9608 4.0390 4.0587 4.0920 4.0966 4.1235 4.1256 4.3867 4.4398 4.5561 4.5586 4.6944 4.6954 4.7248 4.7572 4.8518 4.8680 4.9257 4.9378 5.7808 5.7881 5.7948 5.8071 6.1599 6.1653 7.5566 7.5652 7.8483 7.8544 7.8608 7.8728 8.1701 8.1948 8.2716 8.2741 10.7156 10.7313 11.3138 11.3418 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): -58.1620 -58.1620 -32.5770 -32.5770 -31.7506 -31.7506 -31.7506 -31.7506 -6.7332 -6.7332 -6.5680 -6.5680 -6.5666 -6.5648 -6.5287 -6.5287 1.1424 1.1424 1.1473 1.1777 1.2420 1.2420 1.7233 1.7233 2.5829 2.6077 2.6168 2.6168 2.6992 2.6992 2.7170 2.7170 2.7277 2.7299 3.0012 3.0012 3.1068 3.1191 3.1228 3.1228 3.8036 3.8036 3.9110 3.9417 3.9417 4.0119 4.0258 4.0258 4.0826 4.0873 4.1014 4.1014 4.3956 4.3956 4.5834 4.6374 4.6400 4.6400 4.7420 4.7420 4.8197 4.8492 4.8492 4.8760 6.1898 6.1898 6.2200 6.2424 6.2815 6.2815 7.8211 7.8211 7.8270 7.8483 8.1457 8.1457 8.3173 8.3173 8.3632 8.3663 10.2299 10.2299 10.6762 10.7023 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 6.9389 ev ! total energy = -589.66594503 Ry Harris-Foulkes estimate = -589.66594501 Ry estimated scf accuracy < 8.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -363.66203635 Ry hartree contribution = 236.87402914 Ry xc contribution = -170.74778202 Ry ewald contribution = -292.13015579 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file VCu3Se4.save init_run : 6.56s CPU 15.75s WALL ( 1 calls) electrons : 93.09s CPU 96.39s WALL ( 1 calls) Called by init_run: wfcinit : 2.47s CPU 3.23s WALL ( 1 calls) potinit : 0.34s CPU 1.98s WALL ( 1 calls) Called by electrons: c_bands : 65.89s CPU 67.28s WALL ( 14 calls) sum_band : 15.63s CPU 15.91s WALL ( 14 calls) v_of_rho : 0.49s CPU 1.44s WALL ( 14 calls) v_h : 0.03s CPU 0.04s WALL ( 14 calls) v_xc : 0.45s CPU 1.02s WALL ( 14 calls) newd : 11.32s CPU 11.40s WALL ( 14 calls) mix_rho : 0.55s CPU 1.20s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.13s CPU 0.17s WALL ( 290 calls) cegterg : 63.30s CPU 64.57s WALL ( 140 calls) Called by sum_band: sum_band:bec : 0.91s CPU 0.95s WALL ( 140 calls) addusdens : 5.57s CPU 5.58s WALL ( 14 calls) Called by *egterg: h_psi : 31.92s CPU 32.86s WALL ( 513 calls) s_psi : 3.66s CPU 3.74s WALL ( 513 calls) g_psi : 0.06s CPU 0.07s WALL ( 363 calls) cdiaghg : 16.69s CPU 16.63s WALL ( 493 calls) cegterg:over : 5.47s CPU 5.39s WALL ( 363 calls) cegterg:upda : 1.24s CPU 1.33s WALL ( 363 calls) cegterg:last : 0.78s CPU 0.81s WALL ( 140 calls) Called by h_psi: h_psi:vloc : 24.28s CPU 24.66s WALL ( 513 calls) h_psi:vnl : 7.58s CPU 8.10s WALL ( 513 calls) add_vuspsi : 2.82s CPU 2.97s WALL ( 513 calls) General routines calbec : 6.53s CPU 6.87s WALL ( 653 calls) fft : 1.37s CPU 2.26s WALL ( 428 calls) ffts : 0.05s CPU 0.41s WALL ( 112 calls) fftw : 26.57s CPU 26.23s WALL ( 135504 calls) interpolate : 0.30s CPU 0.67s WALL ( 112 calls) Parallel routines fft_scatter : 21.49s CPU 19.50s WALL ( 136044 calls) PWSCF : 1m48.89s CPU 2m23.42s WALL This run was terminated on: 8:10:46 1Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=