Program PWSCF v.5.1.1 starts on 2Nov2015 at 0: 0: 1 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 110 32 9 6072 972 145 Max 111 33 10 6075 995 150 Sum 5321 1581 437 291539 47257 7075 bravais-lattice index = 14 lattice parameter (alat) = 10.1686 a.u. unit-cell volume = 1051.4424 (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)= 10.168616 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 S read from file: /home/autes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 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. # 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 S 6.00 32.06500 S( 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: 291539 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 47257 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.33 Mb ( 260, 84) NL pseudopotentials 0.54 Mb ( 130, 272) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.05 Mb ( 6074) G-vector shells 0.01 Mb ( 1135) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.33 Mb ( 260, 336) Each subspace H/S matrix 1.72 Mb ( 336, 336) Each matrix 0.70 Mb ( 272, 2, 84) Arrays for rho mixing 1.98 Mb ( 16200, 8) Initial potential from superposition of free atoms starting charge 69.99827, renormalised to 70.00000 Starting wfc are 106 randomized atomic wfcs total cpu time spent up to now is 42.9 secs per-process dynamical memory: 63.1 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 55.8 secs total energy = -597.57229635 Ry Harris-Foulkes estimate = -597.93133576 Ry estimated scf accuracy < 0.80108098 Ry iteration # 2 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.14E-03, avg # of iterations = 3.4 total cpu time spent up to now is 67.3 secs total energy = -597.69826280 Ry Harris-Foulkes estimate = -598.06504320 Ry estimated scf accuracy < 1.80625168 Ry iteration # 3 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.14E-03, avg # of iterations = 2.3 total cpu time spent up to now is 95.5 secs total energy = -597.82173743 Ry Harris-Foulkes estimate = -597.83988636 Ry estimated scf accuracy < 0.06080144 Ry iteration # 4 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.69E-05, avg # of iterations = 3.7 total cpu time spent up to now is 105.6 secs total energy = -597.83518949 Ry Harris-Foulkes estimate = -597.83872464 Ry estimated scf accuracy < 0.02142240 Ry iteration # 5 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.06E-05, avg # of iterations = 1.1 total cpu time spent up to now is 113.9 secs total energy = -597.83578471 Ry Harris-Foulkes estimate = -597.83672328 Ry estimated scf accuracy < 0.00510697 Ry iteration # 6 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.30E-06, avg # of iterations = 2.0 total cpu time spent up to now is 121.9 secs total energy = -597.83593327 Ry Harris-Foulkes estimate = -597.83724633 Ry estimated scf accuracy < 0.00717228 Ry iteration # 7 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.30E-06, avg # of iterations = 1.3 total cpu time spent up to now is 128.7 secs total energy = -597.83664159 Ry Harris-Foulkes estimate = -597.83676837 Ry estimated scf accuracy < 0.00042860 Ry iteration # 8 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.12E-07, avg # of iterations = 3.4 total cpu time spent up to now is 137.8 secs total energy = -597.83674961 Ry Harris-Foulkes estimate = -597.83678613 Ry estimated scf accuracy < 0.00035826 Ry iteration # 9 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.12E-07, avg # of iterations = 1.0 total cpu time spent up to now is 144.4 secs total energy = -597.83675165 Ry Harris-Foulkes estimate = -597.83676248 Ry estimated scf accuracy < 0.00005670 Ry iteration # 10 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.10E-08, avg # of iterations = 2.1 total cpu time spent up to now is 151.6 secs total energy = -597.83675991 Ry Harris-Foulkes estimate = -597.83676030 Ry estimated scf accuracy < 0.00000781 Ry iteration # 11 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.12E-08, avg # of iterations = 4.1 total cpu time spent up to now is 159.9 secs total energy = -597.83675961 Ry Harris-Foulkes estimate = -597.83676055 Ry estimated scf accuracy < 0.00000432 Ry iteration # 12 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.18E-09, avg # of iterations = 2.1 total cpu time spent up to now is 167.1 secs total energy = -597.83676023 Ry Harris-Foulkes estimate = -597.83676036 Ry estimated scf accuracy < 0.00000065 Ry iteration # 13 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.24E-10, avg # of iterations = 3.0 total cpu time spent up to now is 174.8 secs total energy = -597.83676035 Ry Harris-Foulkes estimate = -597.83676033 Ry estimated scf accuracy < 0.00000002 Ry iteration # 14 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.23E-11, avg # of iterations = 3.3 total cpu time spent up to now is 185.0 secs total energy = -597.83676037 Ry Harris-Foulkes estimate = -597.83676036 Ry estimated scf accuracy < 0.00000001 Ry iteration # 15 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.69E-11, avg # of iterations = 2.1 total cpu time spent up to now is 193.0 secs total energy = -597.83676037 Ry Harris-Foulkes estimate = -597.83676037 Ry estimated scf accuracy < 0.00000002 Ry iteration # 16 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.69E-11, avg # of iterations = 1.1 total cpu time spent up to now is 199.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5887 PWs) bands (ev): -58.1295 -58.1295 -32.5756 -32.5756 -31.7526 -31.7526 -31.7526 -31.7526 -7.5456 -7.5456 -6.3006 -6.3006 -6.2948 -6.2948 -6.2948 -6.2948 0.3906 0.3906 0.3906 0.3906 1.2197 1.2197 1.9576 1.9576 1.9576 1.9576 1.9909 1.9909 2.5898 2.5898 2.6308 2.6308 2.6308 2.6308 3.3545 3.3545 3.3545 3.3545 3.3573 3.3573 3.4281 3.4281 3.4281 3.4281 3.8839 3.8839 4.0001 4.0001 4.0001 4.0001 4.1476 4.1476 4.1476 4.1476 4.2206 4.2206 4.8032 4.8032 4.8966 4.8966 4.8966 4.8966 5.0513 5.0513 5.7394 5.7394 5.7394 5.7394 5.8215 5.8215 7.6053 7.6053 7.6053 7.6053 8.3004 8.3004 8.3352 8.3352 8.3352 8.3352 9.1170 9.1170 11.5032 11.5045 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 ( 5899 PWs) bands (ev): -58.1295 -58.1295 -32.5757 -32.5757 -31.7528 -31.7528 -31.7526 -31.7526 -7.4603 -7.4603 -6.4095 -6.4095 -6.2967 -6.2967 -6.2936 -6.2936 0.4769 0.4769 0.5389 0.5389 1.3283 1.3283 1.8235 1.8235 1.9950 1.9950 2.0172 2.0172 2.4470 2.4470 2.5710 2.5710 2.5980 2.5980 2.9552 2.9552 3.3212 3.3212 3.3222 3.3222 3.4696 3.4696 3.7312 3.7312 3.8697 3.8697 3.9652 3.9652 4.0444 4.0444 4.0693 4.0693 4.1989 4.1989 4.2571 4.2571 4.7431 4.7431 4.7889 4.7889 4.9405 4.9405 5.0285 5.0285 5.5518 5.5518 5.7841 5.7841 5.8237 5.8237 7.5990 7.5990 7.6633 7.6633 8.1079 8.1079 8.3198 8.3198 8.3374 8.3374 9.8121 9.8121 11.3449 11.3449 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 ( 5902 PWs) bands (ev): -58.1294 -58.1294 -32.5759 -32.5759 -31.7531 -31.7531 -31.7526 -31.7526 -7.2649 -7.2649 -6.6484 -6.6484 -6.2933 -6.2933 -6.2919 -6.2919 0.6499 0.6499 0.9015 0.9015 1.4628 1.4628 1.6190 1.6190 2.0666 2.0666 2.0863 2.0863 2.1520 2.1520 2.4507 2.4507 2.5139 2.5139 2.5350 2.5350 3.2678 3.2678 3.2693 3.2693 3.5357 3.5357 3.8051 3.8051 3.9289 3.9289 3.9809 3.9809 4.0421 4.0421 4.1247 4.1247 4.2116 4.2116 4.2968 4.2968 4.6267 4.6267 4.6573 4.6573 5.0003 5.0003 5.0356 5.0356 5.2263 5.2263 5.8342 5.8342 5.8549 5.8549 7.5190 7.5190 7.7441 7.7441 8.0693 8.0693 8.3073 8.3073 8.3147 8.3147 10.8077 10.8077 11.3070 11.3070 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 ( 5904 PWs) bands (ev): -58.1295 -58.1295 -32.5758 -32.5758 -31.7529 -31.7529 -31.7527 -31.7527 -7.3784 -7.3783 -6.4093 -6.4074 -6.3900 -6.3882 -6.3014 -6.3008 0.5824 0.5855 0.6276 0.6292 1.4193 1.4201 1.7287 1.7375 1.9822 2.0037 2.0388 2.0392 2.3903 2.3923 2.4319 2.4588 2.5347 2.5659 2.9580 2.9714 2.9966 3.0134 3.2510 3.2571 3.6120 3.6136 3.8106 3.8226 3.8389 3.8964 3.9190 3.9626 4.0092 4.0621 4.0993 4.1090 4.1849 4.1863 4.3336 4.3482 4.5579 4.6577 4.7249 4.7435 4.9899 5.0021 5.1728 5.2215 5.3313 5.3423 5.7243 5.7299 5.8757 5.8797 7.6562 7.6650 7.6878 7.6929 8.0463 8.0584 8.2742 8.2745 8.4308 8.4343 10.1780 10.1807 11.6016 11.6037 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 ( 5890 PWs) bands (ev): -58.1294 -58.1294 -32.5760 -32.5760 -31.7532 -31.7532 -31.7528 -31.7528 -7.1903 -7.1899 -6.6221 -6.6220 -6.3766 -6.3759 -6.3155 -6.3150 0.7335 0.7387 0.9249 0.9264 1.4198 1.4244 1.6689 1.6718 2.0305 2.0543 2.0624 2.0649 2.1437 2.1590 2.3647 2.3768 2.4769 2.5013 2.5374 2.5609 3.0304 3.0444 3.1210 3.1313 3.6369 3.6436 3.7914 3.8310 3.8961 3.9149 3.9726 4.0483 4.0577 4.0810 4.1154 4.1741 4.2389 4.2983 4.3898 4.4260 4.4373 4.5186 4.6461 4.6630 4.9743 4.9928 5.0833 5.0969 5.3278 5.3722 5.6966 5.7286 5.8718 5.8819 7.6186 7.6333 7.7810 7.7874 8.0988 8.1073 8.2502 8.2557 8.4164 8.4243 10.9901 10.9914 11.6510 11.6665 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 ( 5930 PWs) bands (ev): -58.1294 -58.1294 -32.5761 -32.5761 -31.7534 -31.7534 -31.7529 -31.7529 -7.0168 -7.0162 -6.5761 -6.5751 -6.5567 -6.5548 -6.3643 -6.3641 0.9213 0.9261 0.9873 0.9878 1.2499 1.2532 1.8560 1.8573 1.9830 1.9884 2.0314 2.0560 2.1743 2.1752 2.2124 2.2127 2.4379 2.4522 2.5493 2.5601 2.7864 2.8013 2.8866 2.9038 3.6738 3.6807 3.8363 3.8856 3.8901 3.9183 4.0025 4.0283 4.0953 4.1045 4.1511 4.2093 4.2441 4.3291 4.4372 4.4618 4.5718 4.6032 4.6710 4.7027 4.8242 4.8647 4.8772 4.8887 5.4960 5.5316 5.5443 5.5477 6.1416 6.1492 7.6950 7.7048 7.9579 7.9716 7.9902 7.9942 8.3960 8.4087 8.5060 8.5101 11.3464 11.3476 11.9378 11.9404 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 ( 5893 PWs) bands (ev): -58.1294 -58.1294 -32.5759 -32.5759 -31.7529 -31.7529 -31.7529 -31.7529 -7.3001 -7.3001 -6.4072 -6.4072 -6.4048 -6.4008 -6.3756 -6.3756 0.6780 0.6786 0.6786 0.6842 1.4588 1.4588 1.6642 1.6642 2.0020 2.0308 2.0385 2.0385 2.3590 2.3590 2.3709 2.3714 2.4719 2.4719 2.9234 2.9234 3.0016 3.0229 3.0229 3.0318 3.7601 3.7601 3.8136 3.8210 3.8490 3.8668 3.8668 3.9988 3.9988 4.0071 4.1085 4.1085 4.2614 4.2705 4.2705 4.3246 4.6381 4.6560 4.6560 4.7479 4.9444 4.9444 5.0817 5.0817 5.4194 5.4194 5.8099 5.8305 5.8677 5.8677 7.7399 7.7413 7.7413 7.7433 7.9944 7.9944 8.4100 8.4100 8.4205 8.4206 10.2696 10.2696 11.7538 11.7580 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 ( 5903 PWs) bands (ev): -58.1294 -58.1294 -32.5761 -32.5761 -31.7533 -31.7533 -31.7529 -31.7529 -7.1202 -7.1198 -6.6023 -6.6021 -6.4008 -6.3986 -6.3783 -6.3771 0.7742 0.7808 0.9195 0.9223 1.3267 1.3285 1.6922 1.6960 2.0184 2.0372 2.0813 2.0835 2.1625 2.1748 2.3494 2.3535 2.4133 2.4291 2.5665 2.5726 2.9714 2.9754 3.0201 3.0203 3.6617 3.6797 3.8306 3.8521 3.8967 3.9427 3.9914 4.0145 4.0492 4.0609 4.0994 4.1126 4.3017 4.3442 4.3690 4.4108 4.5086 4.5285 4.6218 4.6336 4.8678 4.8964 4.9598 5.0222 5.5763 5.6081 5.8334 5.8425 5.8704 5.8892 7.7476 7.7628 7.7870 7.7924 8.1240 8.1349 8.4023 8.4027 8.4178 8.4229 10.8118 10.8157 11.7987 11.8022 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 ( 5904 PWs) bands (ev): -58.1294 -58.1294 -32.5762 -32.5762 -31.7534 -31.7534 -31.7531 -31.7531 -6.9575 -6.9570 -6.5707 -6.5697 -6.5519 -6.5500 -6.4150 -6.4150 0.8744 0.8795 0.9254 0.9277 1.1295 1.1299 1.7399 1.7427 2.0561 2.0786 2.0839 2.0841 2.2078 2.2139 2.2202 2.2245 2.3891 2.3967 2.6155 2.6223 2.8055 2.8214 2.8871 2.8984 3.7027 3.7267 3.8490 3.8918 3.8986 3.9210 4.0065 4.0258 4.0808 4.0847 4.1088 4.1114 4.2191 4.2921 4.4361 4.4470 4.5152 4.5457 4.6487 4.6593 4.7505 4.7514 4.8322 4.8373 5.7867 5.8001 5.8406 5.8419 6.1863 6.1917 7.7521 7.7572 7.9781 7.9844 8.1867 8.1919 8.4887 8.5005 8.5490 8.5501 10.9404 10.9439 11.5421 11.5435 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 ( 5917 PWs) bands (ev): -58.1294 -58.1294 -32.5764 -32.5764 -31.7534 -31.7534 -31.7534 -31.7534 -6.8183 -6.8183 -6.5635 -6.5635 -6.5599 -6.5575 -6.5227 -6.5227 0.8268 0.8268 0.8307 0.8374 0.9286 0.9286 1.6190 1.6190 2.1315 2.1580 2.1594 2.1594 2.2612 2.2651 2.2651 2.2761 2.3049 2.3049 2.7232 2.7232 2.8220 2.8350 2.8484 2.8484 3.7586 3.7586 3.8344 3.9311 3.9311 3.9503 3.9800 3.9800 4.0659 4.0720 4.0799 4.0799 4.3022 4.3642 4.3642 4.3763 4.4143 4.4143 4.6162 4.6278 4.6278 4.6611 4.6611 4.6721 6.2300 6.2338 6.2489 6.2489 6.2975 6.2975 7.9605 7.9605 7.9606 7.9611 8.4789 8.4789 8.6131 8.6207 8.6207 8.6209 10.5854 10.5854 11.0208 11.0226 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 7.0370 ev ! total energy = -597.83676038 Ry Harris-Foulkes estimate = -597.83676037 Ry estimated scf accuracy < 5.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -370.46065698 Ry hartree contribution = 241.19457707 Ry xc contribution = -174.72005175 Ry ewald contribution = -293.85062872 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 16 iterations Writing output data file VCu3S4.save init_run : 7.89s CPU 14.53s WALL ( 1 calls) electrons : 145.58s CPU 157.16s WALL ( 1 calls) Called by init_run: wfcinit : 2.10s CPU 2.97s WALL ( 1 calls) potinit : 0.69s CPU 1.58s WALL ( 1 calls) Called by electrons: c_bands : 96.26s CPU 105.27s WALL ( 16 calls) sum_band : 24.59s CPU 25.32s WALL ( 16 calls) v_of_rho : 0.75s CPU 1.42s WALL ( 17 calls) v_h : 0.04s CPU 0.05s WALL ( 17 calls) v_xc : 0.71s CPU 1.05s WALL ( 17 calls) newd : 24.14s CPU 24.57s WALL ( 17 calls) mix_rho : 0.68s CPU 1.46s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.24s WALL ( 330 calls) cegterg : 91.87s CPU 100.57s WALL ( 160 calls) Called by sum_band: sum_band:bec : 2.09s CPU 2.10s WALL ( 160 calls) addusdens : 10.94s CPU 11.10s WALL ( 16 calls) Called by *egterg: h_psi : 51.25s CPU 57.13s WALL ( 561 calls) s_psi : 7.54s CPU 8.32s WALL ( 561 calls) g_psi : 0.07s CPU 0.07s WALL ( 391 calls) cdiaghg : 19.07s CPU 20.37s WALL ( 551 calls) cegterg:over : 6.33s CPU 6.62s WALL ( 391 calls) cegterg:upda : 1.26s CPU 1.35s WALL ( 391 calls) cegterg:last : 0.80s CPU 0.84s WALL ( 160 calls) Called by h_psi: h_psi:vloc : 37.08s CPU 41.01s WALL ( 561 calls) h_psi:vnl : 14.12s CPU 16.03s WALL ( 561 calls) add_vuspsi : 5.72s CPU 6.91s WALL ( 561 calls) General routines calbec : 11.67s CPU 12.36s WALL ( 721 calls) fft : 2.82s CPU 3.88s WALL ( 511 calls) ffts : 0.06s CPU 0.05s WALL ( 132 calls) fftw : 38.52s CPU 42.31s WALL ( 153976 calls) interpolate : 0.37s CPU 0.37s WALL ( 132 calls) Parallel routines fft_scatter : 32.43s CPU 35.59s WALL ( 154619 calls) PWSCF : 2m41.91s CPU 3m26.65s WALL This run was terminated on: 0: 3:26 2Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=