Program PWSCF v.5.1.1 starts on 2Nov2015 at 6:38:29 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 131 39 11 7849 1258 192 Max 132 40 13 7854 1283 197 Sum 6309 1885 545 376845 61205 9315 bravais-lattice index = 14 lattice parameter (alat) = 11.0728 a.u. unit-cell volume = 1357.6199 (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)= 11.072849 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 Te read from file: /home/autes/Pseudo/Te_MT_PBE.UPF MD5 check sum: 58ccb0a2ae5f507b1c31ab9daa3b9941 Pseudo is Norm-conserving, Zval = 6.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Using radial grid of 1245 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 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 Te 6.00 127.60000 Te( 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 = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.1875000 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.1875000 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 376845 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 61205 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.42 Mb ( 328, 84) NL pseudopotentials 0.50 Mb ( 164, 200) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.06 Mb ( 7854) G-vector shells 0.01 Mb ( 1350) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.68 Mb ( 328, 336) Each subspace H/S matrix 1.72 Mb ( 336, 336) Each matrix 0.51 Mb ( 200, 2, 84) Arrays for rho mixing 1.98 Mb ( 16200, 8) Initial potential from superposition of free atoms starting charge 69.99753, renormalised to 70.00000 Starting wfc are 106 randomized atomic wfcs total cpu time spent up to now is 46.4 secs per-process dynamical memory: 65.1 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 total cpu time spent up to now is 58.7 secs total energy = -578.84425607 Ry Harris-Foulkes estimate = -579.44823338 Ry estimated scf accuracy < 1.28222559 Ry iteration # 2 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.83E-03, avg # of iterations = 4.4 total cpu time spent up to now is 70.8 secs total energy = -579.18196955 Ry Harris-Foulkes estimate = -580.08590317 Ry estimated scf accuracy < 5.01920285 Ry iteration # 3 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.83E-03, avg # of iterations = 3.4 total cpu time spent up to now is 80.6 secs total energy = -579.41399419 Ry Harris-Foulkes estimate = -579.40686646 Ry estimated scf accuracy < 0.44970463 Ry iteration # 4 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.42E-04, avg # of iterations = 1.0 total cpu time spent up to now is 87.7 secs total energy = -579.34264847 Ry Harris-Foulkes estimate = -579.41528953 Ry estimated scf accuracy < 0.52343349 Ry iteration # 5 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.42E-04, avg # of iterations = 1.8 total cpu time spent up to now is 95.2 secs total energy = -579.36410327 Ry Harris-Foulkes estimate = -579.37012042 Ry estimated scf accuracy < 0.01570586 Ry iteration # 6 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.24E-05, avg # of iterations = 4.2 total cpu time spent up to now is 108.9 secs total energy = -579.39882073 Ry Harris-Foulkes estimate = -579.41770846 Ry estimated scf accuracy < 0.96066286 Ry iteration # 7 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.24E-05, avg # of iterations = 1.6 total cpu time spent up to now is 116.3 secs total energy = -579.35653637 Ry Harris-Foulkes estimate = -579.40071827 Ry estimated scf accuracy < 0.58289627 Ry iteration # 8 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.24E-05, avg # of iterations = 3.7 total cpu time spent up to now is 126.9 secs total energy = -579.36674595 Ry Harris-Foulkes estimate = -579.37370784 Ry estimated scf accuracy < 0.03209998 Ry iteration # 9 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.24E-05, avg # of iterations = 2.7 total cpu time spent up to now is 135.8 secs total energy = -579.37162810 Ry Harris-Foulkes estimate = -579.37424709 Ry estimated scf accuracy < 0.03593617 Ry iteration # 10 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.24E-05, avg # of iterations = 1.1 total cpu time spent up to now is 142.9 secs total energy = -579.37227833 Ry Harris-Foulkes estimate = -579.37231420 Ry estimated scf accuracy < 0.00666541 Ry iteration # 11 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.52E-06, avg # of iterations = 1.1 total cpu time spent up to now is 150.0 secs total energy = -579.37147257 Ry Harris-Foulkes estimate = -579.37233843 Ry estimated scf accuracy < 0.00779427 Ry iteration # 12 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.52E-06, avg # of iterations = 1.5 total cpu time spent up to now is 157.5 secs total energy = -579.37190913 Ry Harris-Foulkes estimate = -579.37190981 Ry estimated scf accuracy < 0.00000245 Ry iteration # 13 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.50E-09, avg # of iterations = 4.4 total cpu time spent up to now is 171.9 secs total energy = -579.37192928 Ry Harris-Foulkes estimate = -579.37192974 Ry estimated scf accuracy < 0.00000420 Ry iteration # 14 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.50E-09, avg # of iterations = 2.1 total cpu time spent up to now is 179.5 secs total energy = -579.37192894 Ry Harris-Foulkes estimate = -579.37192946 Ry estimated scf accuracy < 0.00000647 Ry iteration # 15 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.50E-09, avg # of iterations = 2.0 total cpu time spent up to now is 187.2 secs total energy = -579.37192833 Ry Harris-Foulkes estimate = -579.37192911 Ry estimated scf accuracy < 0.00000460 Ry iteration # 16 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.50E-09, avg # of iterations = 2.1 total cpu time spent up to now is 194.9 secs total energy = -579.37192875 Ry Harris-Foulkes estimate = -579.37192889 Ry estimated scf accuracy < 0.00000109 Ry iteration # 17 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.56E-09, avg # of iterations = 1.1 total cpu time spent up to now is 202.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7689 PWs) bands (ev): -57.7692 -57.7692 -32.1721 -32.1721 -31.3447 -31.3447 -31.3447 -31.3447 -5.4401 -5.4401 -4.0186 -4.0186 -4.0166 -4.0166 -4.0166 -4.0166 1.4375 1.4375 1.4375 1.4375 1.8718 1.8718 3.1004 3.1004 3.2080 3.2080 3.2080 3.2080 3.4417 3.4417 3.5885 3.5885 3.5885 3.5885 3.8669 3.8669 3.8669 3.8669 3.9145 3.9145 3.9783 3.9783 3.9783 3.9783 4.2605 4.2605 4.2605 4.2605 4.2800 4.2800 4.6152 4.6152 4.6152 4.6152 4.7493 4.7493 4.8170 4.8170 5.0142 5.0142 5.2589 5.2589 5.2589 5.2589 6.2694 6.2694 6.3493 6.3493 6.3493 6.3493 7.4336 7.4336 7.4336 7.4336 7.9210 7.9210 8.4486 8.4486 8.4486 8.4486 9.4996 9.4996 10.3223 10.3223 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 0.2500 ( 7628 PWs) bands (ev): -57.7692 -57.7692 -32.1722 -32.1722 -31.3448 -31.3448 -31.3447 -31.3447 -5.2776 -5.2776 -4.2724 -4.2724 -4.0134 -4.0134 -4.0120 -4.0120 1.6088 1.6088 1.7370 1.7370 2.0982 2.0982 2.9653 2.9653 3.1699 3.1699 3.2242 3.2242 3.2580 3.2580 3.4612 3.4612 3.5039 3.5039 3.6011 3.6011 3.8748 3.8748 3.9495 3.9495 4.0075 4.0075 4.0604 4.0604 4.1638 4.1638 4.2040 4.2040 4.2693 4.2693 4.5529 4.5529 4.5996 4.5996 4.7298 4.7298 4.8668 4.8668 5.0399 5.0399 5.0828 5.0828 5.2559 5.2559 5.9310 5.9310 6.2514 6.2514 6.3294 6.3294 7.4197 7.4197 7.5711 7.5711 7.7600 7.7600 8.1058 8.1058 8.3017 8.3017 10.3305 10.3305 10.8146 10.8146 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 0.0000-0.5000 ( 7624 PWs) bands (ev): -57.7692 -57.7692 -32.1722 -32.1722 -31.3448 -31.3448 -31.3447 -31.3447 -4.9353 -4.9353 -4.7018 -4.7018 -4.0088 -4.0088 -4.0075 -4.0075 1.8672 1.8672 2.3228 2.3228 2.4565 2.4565 2.5912 2.5912 2.8865 2.8865 2.9042 2.9042 3.1941 3.1941 3.2448 3.2448 3.4841 3.4841 3.4948 3.4948 3.8872 3.8872 4.0403 4.0403 4.0584 4.0584 4.0778 4.0778 4.1579 4.1579 4.1655 4.1655 4.2588 4.2588 4.3924 4.3924 4.3977 4.3977 4.7417 4.7417 4.9548 4.9548 5.1057 5.1057 5.2898 5.2898 5.2917 5.2917 5.4492 5.4492 6.1855 6.1855 6.2639 6.2639 7.3515 7.3515 7.6518 7.6518 7.6754 7.6754 7.9549 7.9549 8.0845 8.0845 10.7698 10.7698 10.9539 10.9539 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 0.2500 0.2500 ( 7609 PWs) bands (ev): -57.7692 -57.7692 -32.1722 -32.1722 -31.3448 -31.3448 -31.3448 -31.3448 -5.1270 -5.1269 -4.2394 -4.2392 -4.2194 -4.2190 -4.0431 -4.0419 1.7609 1.8202 1.8435 1.8818 2.2506 2.2578 2.7899 2.8123 3.0707 3.1004 3.1699 3.1858 3.2126 3.2215 3.3037 3.3654 3.4281 3.4447 3.5277 3.5992 3.6954 3.7269 3.8443 3.9052 4.0036 4.0085 4.0771 4.0989 4.1049 4.1814 4.2008 4.2263 4.2685 4.2923 4.4337 4.4815 4.5832 4.6611 4.7379 4.7724 4.9649 4.9879 5.0044 5.1004 5.1131 5.1443 5.4975 5.5437 5.5728 5.6098 6.0368 6.0403 6.3430 6.3720 7.4998 7.5326 7.6382 7.6415 7.6897 7.7547 7.8189 7.9603 8.4465 8.4640 10.6549 10.6889 10.9252 10.9582 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 0.2500-0.5000 ( 7618 PWs) bands (ev): -57.7692 -57.7692 -32.1722 -32.1722 -31.3449 -31.3449 -31.3448 -31.3448 -4.8107 -4.8105 -4.6094 -4.6092 -4.1503 -4.1497 -4.1081 -4.1078 1.9017 1.9774 2.2426 2.2674 2.3913 2.4388 2.5515 2.6142 2.7742 2.8417 2.9797 2.9924 3.1943 3.2107 3.2322 3.2352 3.3726 3.4210 3.4519 3.4832 3.7129 3.7252 3.7689 3.8083 4.0092 4.0528 4.0752 4.0800 4.1195 4.1752 4.2205 4.2625 4.2704 4.3221 4.3695 4.4602 4.5621 4.6528 4.8333 4.8463 4.9066 4.9419 5.0783 5.1144 5.1512 5.1715 5.3902 5.4405 5.6227 5.6627 6.0045 6.0706 6.2019 6.2512 7.4979 7.5169 7.6298 7.6561 7.8078 7.8215 7.8935 7.9928 8.2018 8.2204 11.3766 11.4607 11.5477 11.5582 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 = 0.0000-0.5000-0.5000 ( 7660 PWs) bands (ev): -57.7692 -57.7692 -32.1722 -32.1722 -31.3449 -31.3449 -31.3448 -31.3448 -4.5447 -4.5447 -4.4339 -4.4339 -4.4331 -4.4331 -4.2913 -4.2913 2.0909 2.0909 2.1192 2.1192 2.2484 2.2484 2.6651 2.6651 2.9606 2.9606 3.0817 3.0817 3.1179 3.1179 3.2193 3.2193 3.2616 3.2616 3.4515 3.4515 3.5947 3.5947 3.6395 3.6395 4.0800 4.0800 4.0862 4.0862 4.1567 4.1567 4.2176 4.2176 4.3392 4.3392 4.3778 4.3778 4.6399 4.6399 4.7369 4.7369 4.9050 4.9050 5.0513 5.0513 5.0529 5.0529 5.4116 5.4116 5.8587 5.8587 5.9516 5.9516 6.5538 6.5538 7.4668 7.4668 7.6390 7.6390 8.1112 8.1112 8.2414 8.2414 8.3070 8.3070 11.0962 11.0962 11.1005 11.1005 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 = 0.2500 0.2500 0.2500 ( 7619 PWs) bands (ev): -57.7692 -57.7692 -32.1722 -32.1722 -31.3448 -31.3448 -31.3448 -31.3448 -4.9905 -4.9905 -4.2278 -4.2278 -4.2272 -4.2265 -4.1960 -4.1960 1.8019 1.8293 1.8293 1.8998 2.2300 2.2300 2.6232 2.6232 3.0768 3.1392 3.1392 3.1818 3.2459 3.2459 3.2957 3.3416 3.3716 3.3716 3.5025 3.5025 3.6680 3.7203 3.7203 3.7379 4.0459 4.0459 4.0463 4.0791 4.0791 4.1758 4.2232 4.2248 4.2248 4.2275 4.3441 4.3441 4.8326 4.8326 4.8944 4.9448 4.9631 4.9631 5.0549 5.1267 5.1267 5.2173 5.2173 5.2365 5.9211 5.9211 6.1732 6.1732 6.2783 6.3121 7.5931 7.5931 7.7671 7.7671 7.7724 7.8202 8.1407 8.1407 8.3812 8.3848 10.2686 10.2686 10.8951 10.9211 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 = 0.2500 0.2500-0.5000 ( 7612 PWs) bands (ev): -57.7692 -57.7692 -32.1722 -32.1722 -31.3449 -31.3449 -31.3448 -31.3448 -4.7071 -4.7068 -4.5394 -4.5393 -4.2155 -4.2151 -4.1926 -4.1922 1.7803 1.8364 1.9807 2.0160 2.1560 2.1714 2.3896 2.4189 2.9883 3.0781 3.1145 3.1521 3.2397 3.2531 3.2912 3.3101 3.3738 3.3774 3.4133 3.4294 3.6661 3.6743 3.7035 3.7416 3.9995 4.0078 4.0477 4.0695 4.1008 4.1986 4.2240 4.2317 4.2475 4.2644 4.3503 4.3987 4.6220 4.6550 4.9127 4.9328 5.0040 5.0263 5.1521 5.1978 5.2131 5.2447 5.4650 5.5067 5.9660 6.0435 6.1035 6.1829 6.2724 6.3072 7.7189 7.7365 7.7769 7.8018 7.8679 7.9210 8.0833 8.1331 8.2520 8.2629 10.6715 10.7338 11.1311 11.1623 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 = 0.2500-0.5000-0.5000 ( 7652 PWs) bands (ev): -57.7692 -57.7692 -32.1723 -32.1723 -31.3449 -31.3449 -31.3448 -31.3448 -4.4906 -4.4906 -4.4166 -4.4166 -4.4159 -4.4159 -4.3080 -4.3080 1.8029 1.8029 1.8160 1.8160 1.8749 1.8749 2.2471 2.2471 3.1753 3.1753 3.2187 3.2187 3.2655 3.2655 3.2791 3.2791 3.4056 3.4056 3.4894 3.4894 3.5964 3.5964 3.6298 3.6298 4.0370 4.0370 4.0846 4.0846 4.1377 4.1377 4.2414 4.2414 4.2687 4.2687 4.2837 4.2837 4.4894 4.4894 4.9804 4.9804 5.2240 5.2240 5.2742 5.2742 5.3434 5.3434 5.3962 5.3962 6.1054 6.1054 6.2617 6.2617 6.6851 6.6851 7.6091 7.6091 8.0274 8.0274 8.2281 8.2281 8.2675 8.2675 8.3782 8.3782 10.6673 10.6673 10.6957 10.6957 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 =-0.5000-0.5000-0.5000 ( 7664 PWs) bands (ev): -57.7692 -57.7692 -32.1723 -32.1723 -31.3449 -31.3449 -31.3449 -31.3449 -4.3995 -4.3995 -4.3984 -4.3984 -4.3984 -4.3984 -4.3618 -4.3618 1.5683 1.5683 1.6037 1.6037 1.6037 1.6037 1.9853 1.9853 3.3088 3.3088 3.3088 3.3088 3.3202 3.3202 3.3458 3.3458 3.3458 3.3458 3.6029 3.6029 3.6029 3.6029 3.6168 3.6168 3.9944 3.9944 4.0804 4.0804 4.2003 4.2003 4.2003 4.2003 4.2648 4.2648 4.2648 4.2648 4.4367 4.4367 5.2597 5.2597 5.2597 5.2597 5.2862 5.2862 5.3719 5.3719 5.3719 5.3719 6.6118 6.6118 6.8893 6.8893 6.8893 6.8893 8.1821 8.1821 8.1821 8.1821 8.1933 8.1933 8.4480 8.4480 8.4480 8.4480 10.0351 10.0351 10.0351 10.0352 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 7.1175 ev ! total energy = -579.37192883 Ry Harris-Foulkes estimate = -579.37192883 Ry estimated scf accuracy < 7.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -361.66531985 Ry hartree contribution = 236.08825957 Ry xc contribution = -168.63617948 Ry ewald contribution = -285.15868906 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 17 iterations Writing output data file VCu3Te4.save init_run : 7.84s CPU 16.75s WALL ( 1 calls) electrons : 149.96s CPU 155.93s WALL ( 1 calls) Called by init_run: wfcinit : 2.53s CPU 4.24s WALL ( 1 calls) potinit : 0.53s CPU 1.65s WALL ( 1 calls) Called by electrons: c_bands : 107.85s CPU 111.14s WALL ( 17 calls) sum_band : 24.90s CPU 25.40s WALL ( 17 calls) v_of_rho : 0.67s CPU 1.37s WALL ( 18 calls) v_h : 0.11s CPU 0.12s WALL ( 18 calls) v_xc : 0.55s CPU 1.07s WALL ( 18 calls) newd : 16.57s CPU 16.86s WALL ( 18 calls) mix_rho : 0.55s CPU 1.99s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.17s CPU 0.24s WALL ( 350 calls) cegterg : 104.03s CPU 107.10s WALL ( 170 calls) Called by sum_band: sum_band:bec : 1.08s CPU 1.13s WALL ( 170 calls) addusdens : 7.84s CPU 7.86s WALL ( 17 calls) Called by *egterg: h_psi : 61.78s CPU 64.19s WALL ( 593 calls) s_psi : 5.27s CPU 5.30s WALL ( 593 calls) g_psi : 0.08s CPU 0.09s WALL ( 413 calls) cdiaghg : 22.12s CPU 23.05s WALL ( 583 calls) cegterg:over : 7.32s CPU 7.26s WALL ( 413 calls) cegterg:upda : 1.90s CPU 1.99s WALL ( 413 calls) cegterg:last : 1.09s CPU 1.13s WALL ( 170 calls) Called by h_psi: h_psi:vloc : 50.05s CPU 51.59s WALL ( 593 calls) h_psi:vnl : 11.60s CPU 12.42s WALL ( 593 calls) add_vuspsi : 4.53s CPU 4.73s WALL ( 593 calls) General routines calbec : 9.93s CPU 10.49s WALL ( 763 calls) fft : 1.46s CPU 2.52s WALL ( 542 calls) ffts : 0.09s CPU 0.10s WALL ( 140 calls) fftw : 55.41s CPU 56.27s WALL ( 166948 calls) interpolate : 0.55s CPU 0.57s WALL ( 140 calls) Parallel routines fft_scatter : 34.16s CPU 34.20s WALL ( 167630 calls) PWSCF : 2m49.28s CPU 3m29.17s WALL This run was terminated on: 6:41:57 2Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=