Program PWSCF v.5.1.1 starts on 31Oct2015 at 8:41:26 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 111 33 9 6109 979 147 Max 112 34 10 6114 997 152 Sum 5345 1597 437 293291 47497 7123 bravais-lattice index = 14 lattice parameter (alat) = 10.1913 a.u. unit-cell volume = 1058.4925 (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)= 10.191292 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: 293291 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 47497 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.34 Mb ( 268, 84) NL pseudopotentials 0.56 Mb ( 134, 272) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.05 Mb ( 6111) G-vector shells 0.01 Mb ( 1118) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.37 Mb ( 268, 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 43.0 secs per-process dynamical memory: 63.2 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 54.0 secs total energy = -597.60935251 Ry Harris-Foulkes estimate = -597.92226611 Ry estimated scf accuracy < 0.70531117 Ry iteration # 2 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 3.3 total cpu time spent up to now is 65.1 secs total energy = -597.70924402 Ry Harris-Foulkes estimate = -598.04151804 Ry estimated scf accuracy < 1.67693160 Ry iteration # 3 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 2.3 total cpu time spent up to now is 73.0 secs total energy = -597.82763587 Ry Harris-Foulkes estimate = -597.84403747 Ry estimated scf accuracy < 0.05505916 Ry iteration # 4 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.87E-05, avg # of iterations = 4.1 total cpu time spent up to now is 83.5 secs total energy = -597.83836481 Ry Harris-Foulkes estimate = -597.84170623 Ry estimated scf accuracy < 0.01774892 Ry iteration # 5 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.54E-05, avg # of iterations = 1.8 total cpu time spent up to now is 92.0 secs total energy = -597.83883643 Ry Harris-Foulkes estimate = -597.84003879 Ry estimated scf accuracy < 0.00610595 Ry iteration # 6 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.72E-06, avg # of iterations = 1.5 total cpu time spent up to now is 99.4 secs total energy = -597.83909135 Ry Harris-Foulkes estimate = -597.84047882 Ry estimated scf accuracy < 0.00770865 Ry iteration # 7 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.72E-06, avg # of iterations = 1.3 total cpu time spent up to now is 106.2 secs total energy = -597.83985646 Ry Harris-Foulkes estimate = -597.84001514 Ry estimated scf accuracy < 0.00064543 Ry iteration # 8 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.22E-07, avg # of iterations = 3.0 total cpu time spent up to now is 113.9 secs total energy = -597.83997364 Ry Harris-Foulkes estimate = -597.84000348 Ry estimated scf accuracy < 0.00027127 Ry iteration # 9 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.88E-07, avg # of iterations = 1.1 total cpu time spent up to now is 120.6 secs total energy = -597.83998249 Ry Harris-Foulkes estimate = -597.83998793 Ry estimated scf accuracy < 0.00002653 Ry iteration # 10 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.79E-08, avg # of iterations = 3.6 total cpu time spent up to now is 129.5 secs total energy = -597.83999002 Ry Harris-Foulkes estimate = -597.83999059 Ry estimated scf accuracy < 0.00001002 Ry iteration # 11 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.43E-08, avg # of iterations = 1.0 total cpu time spent up to now is 136.8 secs total energy = -597.83998967 Ry Harris-Foulkes estimate = -597.83999022 Ry estimated scf accuracy < 0.00000412 Ry iteration # 12 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.89E-09, avg # of iterations = 1.3 total cpu time spent up to now is 143.7 secs total energy = -597.83999004 Ry Harris-Foulkes estimate = -597.83999003 Ry estimated scf accuracy < 0.00000004 Ry iteration # 13 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.19E-11, avg # of iterations = 4.0 total cpu time spent up to now is 156.3 secs total energy = -597.83999008 Ry Harris-Foulkes estimate = -597.83999007 Ry estimated scf accuracy < 0.00000003 Ry iteration # 14 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.79E-11, avg # of iterations = 3.0 total cpu time spent up to now is 167.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6031 PWs) bands (ev): -58.2574 -58.2574 -32.6891 -32.6891 -31.8645 -31.8645 -31.8645 -31.8645 -7.5343 -7.5343 -6.3241 -6.3241 -6.3190 -6.3190 -6.3190 -6.3190 0.4183 0.4183 0.4183 0.4183 1.1800 1.1800 1.9735 1.9735 1.9735 1.9735 2.0090 2.0090 2.5757 2.5757 2.6165 2.6165 2.6165 2.6165 3.2952 3.2952 3.2952 3.2952 3.2977 3.2977 3.3879 3.3879 3.3879 3.3879 3.8524 3.8524 3.9676 3.9676 3.9676 3.9676 4.0997 4.0997 4.0997 4.0997 4.1738 4.1738 4.7307 4.7307 4.8307 4.8307 4.8307 4.8307 4.9537 4.9537 5.7110 5.7110 5.7110 5.7110 5.7922 5.7922 7.4884 7.4884 7.4884 7.4884 8.1225 8.1225 8.1559 8.1559 8.1559 8.1559 9.0015 9.0015 11.3694 11.3699 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 ( 5943 PWs) bands (ev): -58.2574 -58.2574 -32.6892 -32.6892 -31.8647 -31.8647 -31.8645 -31.8645 -7.4492 -7.4492 -6.4327 -6.4327 -6.3204 -6.3204 -6.3177 -6.3177 0.5075 0.5075 0.5656 0.5656 1.2910 1.2910 1.8386 1.8386 2.0094 2.0094 2.0330 2.0330 2.4303 2.4303 2.5582 2.5582 2.5853 2.5853 2.9111 2.9111 3.2654 3.2654 3.2667 3.2667 3.4270 3.4270 3.6741 3.6741 3.8326 3.8326 3.9260 3.9260 4.0019 4.0019 4.0295 4.0295 4.1530 4.1530 4.2138 4.2138 4.6853 4.6853 4.7358 4.7358 4.8713 4.8713 4.9359 4.9359 5.5167 5.5167 5.7373 5.7373 5.7779 5.7779 7.4754 7.4754 7.5465 7.5465 7.9442 7.9442 8.1440 8.1440 8.1610 8.1610 9.6885 9.6885 11.2501 11.2501 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 ( 5962 PWs) bands (ev): -58.2574 -58.2574 -32.6893 -32.6893 -31.8650 -31.8650 -31.8645 -31.8645 -7.2512 -7.2512 -6.6732 -6.6732 -6.3171 -6.3171 -6.3159 -6.3159 0.6884 0.6884 0.9276 0.9276 1.4785 1.4785 1.5848 1.5848 2.0779 2.0779 2.0990 2.0990 2.1270 2.1270 2.4079 2.4079 2.5003 2.5003 2.5255 2.5255 3.2168 3.2168 3.2185 3.2185 3.4878 3.4878 3.7616 3.7616 3.8864 3.8864 3.9325 3.9325 3.9825 3.9825 4.0733 4.0733 4.1637 4.1637 4.2582 4.2582 4.5912 4.5912 4.6233 4.6233 4.9261 4.9261 4.9613 4.9613 5.1742 5.1742 5.7643 5.7643 5.7873 5.7873 7.3902 7.3902 7.6268 7.6268 7.9042 7.9042 8.1348 8.1348 8.1420 8.1420 10.6981 10.6981 11.2434 11.2434 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 ( 5944 PWs) bands (ev): -58.2574 -58.2574 -32.6893 -32.6893 -31.8647 -31.8647 -31.8646 -31.8646 -7.3677 -7.3676 -6.4318 -6.4300 -6.4132 -6.4116 -6.3256 -6.3249 0.6127 0.6161 0.6543 0.6561 1.3841 1.3846 1.7400 1.7486 1.9975 2.0203 2.0525 2.0530 2.3713 2.3734 2.4172 2.4450 2.5239 2.5554 2.9084 2.9204 2.9583 2.9750 3.1998 3.2057 3.5618 3.5648 3.7568 3.7757 3.7824 3.8554 3.8723 3.9167 3.9654 4.0232 4.0547 4.0659 4.1438 4.1476 4.2961 4.3081 4.5108 4.6081 4.6755 4.6924 4.9029 4.9118 5.0979 5.1460 5.2889 5.3003 5.6689 5.6751 5.8209 5.8264 7.5335 7.5438 7.5609 7.5660 7.8864 7.9001 8.1006 8.1008 8.2536 8.2571 10.0600 10.0622 11.5093 11.5105 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 ( 5950 PWs) bands (ev): -58.2574 -58.2574 -32.6894 -32.6894 -31.8650 -31.8650 -31.8646 -31.8646 -7.1777 -7.1774 -6.6459 -6.6457 -6.3986 -6.3978 -6.3406 -6.3401 0.7681 0.7736 0.9495 0.9511 1.4316 1.4366 1.6357 1.6390 2.0411 2.0616 2.0665 2.0693 2.1278 2.1427 2.3426 2.3520 2.4696 2.4937 2.5036 2.5285 2.9872 3.0011 3.0763 3.0862 3.5893 3.5951 3.7460 3.7848 3.8500 3.8680 3.9286 3.9941 3.9995 4.0268 4.0629 4.1311 4.1981 4.2541 4.3520 4.3921 4.4048 4.4780 4.6090 4.6249 4.9033 4.9156 5.0216 5.0484 5.2539 5.3002 5.6257 5.6588 5.7919 5.8025 7.4900 7.5054 7.6533 7.6605 7.9347 7.9437 8.0798 8.0859 8.2418 8.2503 10.8851 10.8861 11.5962 11.6121 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 ( 5954 PWs) bands (ev): -58.2573 -58.2573 -32.6895 -32.6895 -31.8652 -31.8652 -31.8647 -31.8647 -7.0047 -7.0041 -6.5966 -6.5957 -6.5769 -6.5750 -6.3931 -6.3928 0.9458 0.9509 1.0090 1.0097 1.2585 1.2620 1.8314 1.8332 1.9703 1.9760 2.0410 2.0688 2.1624 2.1649 2.2048 2.2050 2.4361 2.4505 2.4951 2.5048 2.7569 2.7719 2.8498 2.8660 3.6325 3.6413 3.7938 3.8412 3.8436 3.8732 3.9588 3.9854 4.0483 4.0517 4.0943 4.1428 4.1873 4.2856 4.3984 4.4203 4.5464 4.5774 4.6378 4.6738 4.7759 4.7904 4.7988 4.8398 5.4216 5.4567 5.4712 5.4723 6.0336 6.0416 7.5731 7.5837 7.8042 7.8153 7.8410 7.8422 8.2241 8.2376 8.3302 8.3343 11.2589 11.2606 11.8569 11.8601 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 ( 5926 PWs) bands (ev): -58.2573 -58.2573 -32.6893 -32.6893 -31.8648 -31.8648 -31.8648 -31.8648 -7.2900 -7.2900 -6.4294 -6.4294 -6.4276 -6.4236 -6.3993 -6.3993 0.7050 0.7060 0.7060 0.7116 1.4306 1.4306 1.6643 1.6643 2.0152 2.0451 2.0535 2.0535 2.3430 2.3430 2.3543 2.3544 2.4637 2.4637 2.8697 2.8697 2.9627 2.9837 2.9837 2.9914 3.7048 3.7048 3.7630 3.7692 3.7984 3.8233 3.8233 3.9552 3.9552 3.9606 4.0633 4.0633 4.2329 4.2352 4.2352 4.2929 4.5901 4.6093 4.6093 4.6993 4.8632 4.8632 5.0309 5.0309 5.3391 5.3391 5.7476 5.7705 5.8068 5.8068 7.6120 7.6124 7.6124 7.6150 7.8340 7.8340 8.2360 8.2360 8.2448 8.2457 10.1615 10.1615 11.6489 11.6503 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 ( 5947 PWs) bands (ev): -58.2573 -58.2573 -32.6895 -32.6895 -31.8651 -31.8651 -31.8648 -31.8648 -7.1091 -7.1087 -6.6252 -6.6250 -6.4233 -6.4212 -6.4017 -6.4005 0.8029 0.8098 0.9404 0.9433 1.3325 1.3344 1.6571 1.6613 2.0279 2.0473 2.0806 2.0829 2.1577 2.1651 2.3340 2.3396 2.4072 2.4237 2.5272 2.5327 2.9320 2.9351 2.9775 2.9794 3.6168 3.6320 3.7809 3.8053 3.8506 3.8927 3.9377 3.9681 4.0018 4.0135 4.0548 4.0628 4.2733 4.3181 4.3396 4.3823 4.4682 4.4859 4.5779 4.5887 4.8148 4.8194 4.8896 4.9814 5.4941 5.5257 5.7483 5.7609 5.7910 5.8085 7.6115 7.6268 7.6549 7.6610 7.9586 7.9700 8.2288 8.2294 8.2482 8.2539 10.7140 10.7173 11.7057 11.7092 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 ( 5955 PWs) bands (ev): -58.2573 -58.2573 -32.6896 -32.6896 -31.8652 -31.8652 -31.8649 -31.8649 -6.9479 -6.9474 -6.5912 -6.5902 -6.5721 -6.5702 -6.4406 -6.4406 0.8909 0.8963 0.9396 0.9421 1.1333 1.1337 1.6987 1.7018 2.0631 2.0818 2.0847 2.0907 2.2033 2.2104 2.2156 2.2200 2.3881 2.3952 2.5711 2.5775 2.7738 2.7903 2.8496 2.8606 3.6629 3.6849 3.8011 3.8475 3.8534 3.8757 3.9599 3.9785 4.0286 4.0325 4.0596 4.0600 4.1892 4.2632 4.4080 4.4189 4.4799 4.5082 4.6116 4.6175 4.7063 4.7068 4.7776 4.7779 5.6977 5.7122 5.7523 5.7539 6.0790 6.0845 7.6150 7.6201 7.8305 7.8366 8.0254 8.0313 8.3170 8.3296 8.3742 8.3752 10.8448 10.8477 11.4416 11.4424 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 ( 5938 PWs) bands (ev): -58.2573 -58.2573 -32.6898 -32.6898 -31.8652 -31.8652 -31.8652 -31.8652 -6.8133 -6.8133 -6.5837 -6.5837 -6.5807 -6.5784 -6.5421 -6.5421 0.8316 0.8316 0.8349 0.8416 0.9283 0.9283 1.5640 1.5640 2.1377 2.1657 2.1668 2.1668 2.2645 2.2678 2.2678 2.2797 2.3057 2.3057 2.6866 2.6866 2.7860 2.7991 2.8143 2.8143 3.7143 3.7143 3.7987 3.8857 3.8857 3.9089 3.9391 3.9391 4.0155 4.0277 4.0337 4.0337 4.2805 4.3301 4.3301 4.3542 4.3801 4.3801 4.5684 4.5684 4.5941 4.6286 4.6286 4.6483 6.1236 6.1281 6.1435 6.1435 6.1920 6.1920 7.8081 7.8084 7.8084 7.8095 8.3084 8.3084 8.4406 8.4492 8.4493 8.4493 10.4820 10.4820 10.9056 10.9098 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 6.9533 ev ! total energy = -597.83999010 Ry Harris-Foulkes estimate = -597.83999009 Ry estimated scf accuracy < 3.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -367.09899636 Ry hartree contribution = 239.34758766 Ry xc contribution = -174.63003138 Ry ewald contribution = -295.45855001 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file VCu3S4.save init_run : 11.99s CPU 19.51s WALL ( 1 calls) electrons : 119.74s CPU 124.86s WALL ( 1 calls) Called by init_run: wfcinit : 2.85s CPU 3.33s WALL ( 1 calls) potinit : 0.50s CPU 1.58s WALL ( 1 calls) Called by electrons: c_bands : 77.01s CPU 79.45s WALL ( 14 calls) sum_band : 21.90s CPU 22.30s WALL ( 14 calls) v_of_rho : 0.56s CPU 1.30s WALL ( 15 calls) v_h : 0.03s CPU 0.04s WALL ( 15 calls) v_xc : 0.52s CPU 0.99s WALL ( 15 calls) newd : 21.10s CPU 21.33s WALL ( 15 calls) mix_rho : 0.58s CPU 1.72s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.15s CPU 0.21s WALL ( 290 calls) cegterg : 73.20s CPU 75.49s WALL ( 140 calls) Called by sum_band: sum_band:bec : 1.87s CPU 1.89s WALL ( 140 calls) addusdens : 8.88s CPU 8.89s WALL ( 14 calls) Called by *egterg: h_psi : 35.67s CPU 36.45s WALL ( 494 calls) s_psi : 6.87s CPU 6.92s WALL ( 494 calls) g_psi : 0.06s CPU 0.06s WALL ( 344 calls) cdiaghg : 18.60s CPU 19.52s WALL ( 484 calls) cegterg:over : 6.88s CPU 6.83s WALL ( 344 calls) cegterg:upda : 1.24s CPU 1.32s WALL ( 344 calls) cegterg:last : 0.73s CPU 0.77s WALL ( 140 calls) Called by h_psi: h_psi:vloc : 23.19s CPU 23.49s WALL ( 494 calls) h_psi:vnl : 12.42s CPU 12.88s WALL ( 494 calls) add_vuspsi : 5.14s CPU 5.33s WALL ( 494 calls) General routines calbec : 10.01s CPU 10.26s WALL ( 634 calls) fft : 1.21s CPU 2.20s WALL ( 449 calls) ffts : 0.08s CPU 0.07s WALL ( 116 calls) fftw : 25.83s CPU 26.07s WALL ( 138484 calls) interpolate : 0.38s CPU 0.38s WALL ( 116 calls) Parallel routines fft_scatter : 19.09s CPU 18.91s WALL ( 139049 calls) PWSCF : 2m20.35s CPU 2m53.89s WALL This run was terminated on: 8:44:19 31Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=