Program PWSCF v.5.4.0 starts on 12Feb2017 at 2:34: 8 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 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 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 76 43 12 2995 1253 188 Max 78 44 13 3000 1277 192 Sum 2741 1549 437 107903 45553 6859 bravais-lattice index = 14 lattice parameter (alat) = 10.2639 a.u. unit-cell volume = 1081.2643 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 4 number of electrons = 50.00 number of Kohn-Sham states= 60 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 327.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.263858 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 N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for Cu read from file: /users/gautes/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 atomic species valence mass pseudopotential N 5.00 14.00670 N( 1.00) B 3.00 10.81100 B( 1.00) C 4.00 12.01070 C( 1.00) Cu 11.00 63.54600 Cu( 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 6S4 -6S4 6s_d -3C2 -6s_d G_6 2.00 -2.00 1.00 -1.00 0.00 1.41 -1.41 0.00 G_7 2.00 -2.00 1.00 -1.00 0.00 -1.41 1.41 0.00 G_8 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 8C3 5 7 8 6 12 9 10 11 120 deg rotation - cart. axis [-1,-1,-1] -8C3 -5 -7 -8 -6 -12 -9 -10 -11 120 deg rotation - cart. axis [-1,-1,-1] E 3C2 -3C2 2 -2 3 -3 4 -4 180 deg rotation - cart. axis [0,0,1] 6S4 15 16 20 19 23 24 inv. 90 deg rotation - cart. axis [0,0,-1] -6S4 -15 -16 -20 -19 -23 -24 inv. 90 deg rotation - cart. axis [0,0,-1] E 6s_d -6s_d 13 -13 14 -14 17 -17 18 -18 21 -21 22 -22 inv. 180 deg rotation - cart. axis [1,1,0] 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: 107903 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 45553 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.30 Mb ( 332, 60) NL pseudopotentials 0.41 Mb ( 166, 160) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2998) G-vector shells 0.00 Mb ( 594) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.22 Mb ( 332, 240) Each subspace H/S matrix 0.05 Mb ( 60, 60) Each matrix 0.29 Mb ( 160, 2, 60) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000007 0.000000 Initial potential from superposition of free atoms starting charge 49.99929, renormalised to 50.00000 Starting wfc are 90 randomized atomic wfcs total cpu time spent up to now is 3.6 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 5.9 secs total energy = -259.90862402 Ry Harris-Foulkes estimate = -260.98766035 Ry estimated scf accuracy < 1.54930921 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.10E-03, avg # of iterations = 3.0 total cpu time spent up to now is 8.7 secs total energy = -259.96403233 Ry Harris-Foulkes estimate = -260.86556285 Ry estimated scf accuracy < 1.76766180 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.10E-03, avg # of iterations = 3.0 total cpu time spent up to now is 11.0 secs total energy = -260.24688208 Ry Harris-Foulkes estimate = -260.52683384 Ry estimated scf accuracy < 0.77971416 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-03, avg # of iterations = 2.0 total cpu time spent up to now is 13.0 secs total energy = -260.40465744 Ry Harris-Foulkes estimate = -260.50779375 Ry estimated scf accuracy < 0.43139381 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.63E-04, avg # of iterations = 1.4 total cpu time spent up to now is 14.8 secs total energy = -260.42288140 Ry Harris-Foulkes estimate = -260.43896133 Ry estimated scf accuracy < 0.05079757 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-04, avg # of iterations = 2.0 total cpu time spent up to now is 16.8 secs total energy = -260.43194268 Ry Harris-Foulkes estimate = -260.43277120 Ry estimated scf accuracy < 0.00317094 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.34E-06, avg # of iterations = 2.6 total cpu time spent up to now is 18.9 secs total energy = -260.43249924 Ry Harris-Foulkes estimate = -260.43255877 Ry estimated scf accuracy < 0.00014917 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.98E-07, avg # of iterations = 3.0 total cpu time spent up to now is 21.4 secs total energy = -260.43254352 Ry Harris-Foulkes estimate = -260.43254518 Ry estimated scf accuracy < 0.00000445 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.90E-09, avg # of iterations = 2.0 total cpu time spent up to now is 23.5 secs total energy = -260.43254433 Ry Harris-Foulkes estimate = -260.43254459 Ry estimated scf accuracy < 0.00000096 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-09, avg # of iterations = 2.0 total cpu time spent up to now is 25.4 secs total energy = -260.43254448 Ry Harris-Foulkes estimate = -260.43254450 Ry estimated scf accuracy < 0.00000006 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-10, avg # of iterations = 2.8 total cpu time spent up to now is 27.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5695 PWs) bands (ev): -17.0605 -17.0605 -16.8010 -16.8010 -16.8004 -16.8004 -16.8004 -16.8004 -10.6599 -10.6599 -6.4607 -6.4607 -6.4584 -6.4584 -6.4584 -6.4584 -5.6763 -5.6763 -4.1924 -4.1924 -4.1892 -4.1892 -4.1892 -4.1892 -3.5330 -3.5330 -3.5330 -3.5330 -2.4445 -2.4445 -2.4372 -2.4372 -2.4372 -2.4372 -2.3519 -2.3519 -2.3432 -2.3432 -2.3432 -2.3432 0.5691 0.5691 0.5691 0.5691 1.1069 1.1069 1.1069 1.1069 1.2127 1.2127 4.7157 4.7157 4.7157 4.7157 4.7236 4.7236 5.2470 5.2470 5.2470 5.2470 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 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 ( 5686 PWs) bands (ev): -17.0387 -17.0387 -16.8234 -16.8234 -16.8004 -16.8004 -16.8000 -16.8000 -10.6506 -10.6506 -6.6010 -6.6010 -6.4619 -6.4619 -6.4603 -6.4603 -5.4931 -5.4931 -4.3183 -4.3183 -4.1978 -4.1978 -4.1959 -4.1959 -3.4518 -3.4518 -3.3978 -3.3978 -2.5677 -2.5677 -2.4754 -2.4754 -2.4708 -2.4708 -2.4300 -2.4300 -2.3313 -2.3313 -2.3256 -2.3256 0.5866 0.5866 0.6214 0.6214 1.1537 1.1537 1.1759 1.1759 1.2758 1.2758 4.7311 4.7311 4.7351 4.7351 4.7541 4.7541 5.2174 5.2174 5.3003 5.3003 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 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 ( 5678 PWs) bands (ev): -16.9868 -16.9868 -16.8769 -16.8769 -16.7998 -16.7998 -16.7995 -16.7995 -10.6352 -10.6352 -6.7679 -6.7679 -6.4651 -6.4651 -6.4634 -6.4634 -5.2304 -5.2304 -4.5129 -4.5129 -4.2080 -4.2080 -4.2066 -4.2066 -3.2362 -3.2362 -3.1806 -3.1806 -2.8544 -2.8544 -2.6059 -2.6059 -2.5151 -2.5151 -2.5105 -2.5105 -2.3166 -2.3166 -2.3111 -2.3111 0.6158 0.6158 0.7003 0.7003 1.2258 1.2258 1.2889 1.2889 1.3861 1.3861 4.7571 4.7571 4.7631 4.7631 4.8939 4.8939 5.0963 5.0963 5.3972 5.3972 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 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 ( 5706 PWs) bands (ev): -17.0192 -17.0191 -16.8287 -16.8285 -16.8128 -16.8128 -16.8018 -16.8015 -10.6452 -10.6451 -6.6843 -6.6837 -6.4694 -6.4691 -6.4659 -6.4649 -5.3606 -5.3605 -4.3434 -4.3408 -4.2816 -4.2804 -4.2160 -4.2142 -3.3684 -3.3656 -3.2951 -3.2916 -2.6607 -2.6606 -2.4895 -2.4879 -2.4854 -2.4810 -2.4681 -2.4679 -2.3578 -2.3552 -2.3358 -2.3334 0.6073 0.6206 0.6348 0.6359 1.1974 1.2018 1.2094 1.2210 1.3148 1.3251 4.6660 4.6756 4.7734 4.7749 4.8981 4.9020 5.2305 5.2336 5.3026 5.3034 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 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 ( 5699 PWs) bands (ev): -16.9735 -16.9733 -16.8707 -16.8706 -16.8121 -16.8117 -16.8059 -16.8056 -10.6365 -10.6362 -6.8008 -6.8004 -6.4755 -6.4751 -6.4726 -6.4717 -5.1424 -5.1416 -4.5077 -4.5046 -4.2836 -4.2807 -4.2528 -4.2505 -3.2019 -3.1996 -3.0867 -3.0831 -2.8620 -2.8595 -2.6207 -2.6101 -2.5191 -2.5145 -2.5041 -2.5001 -2.3620 -2.3583 -2.3458 -2.3420 0.6336 0.6440 0.6837 0.6874 1.2504 1.2655 1.2777 1.2909 1.3880 1.3988 4.7324 4.7418 4.8274 4.8354 5.0382 5.0424 5.1581 5.1608 5.3613 5.3623 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 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 ( 5678 PWs) bands (ev): -16.9451 -16.9448 -16.8611 -16.8610 -16.8325 -16.8325 -16.8215 -16.8212 -10.6383 -10.6381 -6.8533 -6.8531 -6.4868 -6.4863 -6.4849 -6.4845 -4.9847 -4.9838 -4.5117 -4.5085 -4.3760 -4.3756 -4.3387 -4.3359 -3.1561 -3.1555 -2.8886 -2.8849 -2.8631 -2.8564 -2.6919 -2.6802 -2.5741 -2.5708 -2.4929 -2.4915 -2.3974 -2.3968 -2.3800 -2.3779 0.6414 0.6429 0.6956 0.6998 1.2330 1.2354 1.3287 1.3311 1.4210 1.4298 4.8566 4.8661 4.9687 4.9694 5.1007 5.1016 5.2364 5.2376 5.3153 5.3159 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 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 ( 5689 PWs) bands (ev): -17.0022 -17.0022 -16.8343 -16.8343 -16.8126 -16.8126 -16.8122 -16.8122 -10.6440 -10.6440 -6.7237 -6.7237 -6.4795 -6.4795 -6.4781 -6.4780 -5.2774 -5.2774 -4.4054 -4.4054 -4.2616 -4.2616 -4.2597 -4.2585 -3.2551 -3.2517 -3.2517 -3.2499 -2.6506 -2.6506 -2.6453 -2.6429 -2.5614 -2.5614 -2.3711 -2.3711 -2.3554 -2.3554 -2.3503 -2.3490 0.6085 0.6206 0.6491 0.6491 1.2200 1.2200 1.2419 1.2563 1.3495 1.3495 4.6584 4.6584 4.9136 4.9208 4.9226 4.9226 5.2712 5.2738 5.2751 5.2751 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 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 ( 5694 PWs) bands (ev): -16.9639 -16.9637 -16.8656 -16.8655 -16.8190 -16.8186 -16.8118 -16.8118 -10.6421 -10.6419 -6.7912 -6.7908 -6.4943 -6.4941 -6.4863 -6.4852 -5.1463 -5.1456 -4.5035 -4.5004 -4.3275 -4.3244 -4.2282 -4.2275 -3.1376 -3.1375 -3.0601 -3.0601 -2.8398 -2.8385 -2.6898 -2.6856 -2.6088 -2.6069 -2.3991 -2.3973 -2.3919 -2.3879 -2.3159 -2.3131 0.6319 0.6414 0.6686 0.6713 1.2566 1.2667 1.2790 1.2883 1.3834 1.3931 4.7591 4.7666 4.9500 4.9540 5.0757 5.0766 5.2057 5.2063 5.3405 5.3415 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 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 ( 5696 PWs) bands (ev): -16.9452 -16.9450 -16.8560 -16.8560 -16.8320 -16.8320 -16.8240 -16.8238 -10.6512 -10.6511 -6.7836 -6.7833 -6.5104 -6.5094 -6.5083 -6.5080 -5.1814 -5.1812 -4.4451 -4.4437 -4.3300 -4.3298 -4.2771 -4.2754 -3.0963 -3.0957 -2.9251 -2.9233 -2.8469 -2.8407 -2.7662 -2.7579 -2.6959 -2.6953 -2.3821 -2.3791 -2.3403 -2.3392 -2.3233 -2.3210 0.6257 0.6272 0.6634 0.6650 1.2331 1.2347 1.2903 1.2940 1.3890 1.3942 4.9193 4.9250 5.0671 5.0679 5.1396 5.1418 5.2480 5.2500 5.2929 5.2946 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 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 ( 5718 PWs) bands (ev): -16.9452 -16.9452 -16.8449 -16.8449 -16.8314 -16.8314 -16.8310 -16.8310 -10.6719 -10.6719 -6.6519 -6.6519 -6.5440 -6.5440 -6.5424 -6.5423 -5.4570 -5.4570 -4.3304 -4.3304 -4.2547 -4.2547 -4.2533 -4.2524 -2.9817 -2.9817 -2.9794 -2.9779 -2.8922 -2.8922 -2.7956 -2.7956 -2.7948 -2.7926 -2.2848 -2.2848 -2.2793 -2.2776 -2.2563 -2.2563 0.6006 0.6046 0.6147 0.6147 1.2219 1.2219 1.2301 1.2354 1.3433 1.3433 5.0735 5.0735 5.1941 5.2013 5.2013 5.2039 5.2526 5.2575 5.2575 5.2645 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 2.6104 ev ! total energy = -260.43254449 Ry Harris-Foulkes estimate = -260.43254449 Ry estimated scf accuracy < 4.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -166.43937639 Ry hartree contribution = 110.22302014 Ry xc contribution = -88.40620035 Ry ewald contribution = -115.80998790 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file CuBxCNx4.save init_run : 2.70s CPU 1.48s WALL ( 1 calls) electrons : 45.95s CPU 24.20s WALL ( 1 calls) Called by init_run: wfcinit : 1.70s CPU 0.90s WALL ( 1 calls) potinit : 0.15s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 36.48s CPU 18.90s WALL ( 11 calls) sum_band : 7.16s CPU 3.91s WALL ( 11 calls) v_of_rho : 0.14s CPU 0.07s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.13s CPU 0.07s WALL ( 12 calls) newd : 2.09s CPU 1.27s WALL ( 12 calls) mix_rho : 0.12s CPU 0.06s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.15s CPU 0.08s WALL ( 230 calls) cegterg : 35.43s CPU 18.36s WALL ( 110 calls) Called by sum_band: sum_band:bec : 0.70s CPU 0.37s WALL ( 110 calls) addusdens : 1.28s CPU 0.82s WALL ( 11 calls) Called by *egterg: h_psi : 25.02s CPU 13.11s WALL ( 378 calls) s_psi : 1.52s CPU 0.77s WALL ( 378 calls) g_psi : 0.04s CPU 0.02s WALL ( 258 calls) cdiaghg : 6.86s CPU 3.52s WALL ( 368 calls) cegterg:over : 1.24s CPU 0.60s WALL ( 258 calls) cegterg:upda : 0.87s CPU 0.43s WALL ( 258 calls) cegterg:last : 0.38s CPU 0.19s WALL ( 110 calls) cdiaghg:chol : 0.40s CPU 0.20s WALL ( 368 calls) cdiaghg:inve : 0.20s CPU 0.11s WALL ( 368 calls) cdiaghg:para : 0.39s CPU 0.19s WALL ( 736 calls) Called by h_psi: h_psi:vloc : 21.76s CPU 11.44s WALL ( 378 calls) h_psi:vnl : 3.21s CPU 1.64s WALL ( 378 calls) add_vuspsi : 1.68s CPU 0.86s WALL ( 378 calls) General routines calbec : 2.08s CPU 1.07s WALL ( 488 calls) fft : 0.38s CPU 0.20s WALL ( 356 calls) ffts : 0.09s CPU 0.04s WALL ( 92 calls) fftw : 24.52s CPU 12.91s WALL ( 81236 calls) interpolate : 0.16s CPU 0.08s WALL ( 92 calls) Parallel routines fft_scatter : 10.42s CPU 5.34s WALL ( 81684 calls) PWSCF : 51.56s CPU 29.05s WALL This run was terminated on: 2:34:37 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=