Program PWSCF v.5.4.0 starts on 12Feb2017 at 2:34:10 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 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 85 47 13 3525 1482 227 Max 86 48 14 3528 1498 234 Sum 3061 1725 497 126923 53643 8289 bravais-lattice index = 14 lattice parameter (alat) = 10.8319 a.u. unit-cell volume = 1270.9107 (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)= 10.831909 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 Ag read from file: /users/gautes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd 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 1237 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) Ag 11.00 107.86820 Ag( 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 = 0.0156250 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: 126923 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 53643 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.35 Mb ( 384, 60) NL pseudopotentials 0.47 Mb ( 192, 160) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.03 Mb ( 3527) G-vector shells 0.01 Mb ( 664) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.41 Mb ( 384, 240) Each subspace H/S matrix 0.05 Mb ( 60, 60) Each matrix 0.29 Mb ( 160, 2, 60) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 49.99913, 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: 4.0 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 6.0 secs total energy = -221.47957107 Ry Harris-Foulkes estimate = -222.51033552 Ry estimated scf accuracy < 1.51692596 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.03E-03, avg # of iterations = 3.0 total cpu time spent up to now is 8.8 secs total energy = -221.48890713 Ry Harris-Foulkes estimate = -222.21126211 Ry estimated scf accuracy < 1.40730231 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.81E-03, avg # of iterations = 2.7 total cpu time spent up to now is 11.2 secs total energy = -221.82326696 Ry Harris-Foulkes estimate = -222.05960245 Ry estimated scf accuracy < 0.67569443 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-03, avg # of iterations = 2.0 total cpu time spent up to now is 13.1 secs total energy = -221.92371658 Ry Harris-Foulkes estimate = -221.92953652 Ry estimated scf accuracy < 0.00983572 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-05, avg # of iterations = 3.0 total cpu time spent up to now is 15.8 secs total energy = -221.92786702 Ry Harris-Foulkes estimate = -221.92986440 Ry estimated scf accuracy < 0.00436215 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.72E-06, avg # of iterations = 2.0 total cpu time spent up to now is 17.8 secs total energy = -221.92871752 Ry Harris-Foulkes estimate = -221.92876444 Ry estimated scf accuracy < 0.00012979 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-07, avg # of iterations = 4.0 total cpu time spent up to now is 20.3 secs total energy = -221.92875527 Ry Harris-Foulkes estimate = -221.92875695 Ry estimated scf accuracy < 0.00000330 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.60E-09, avg # of iterations = 2.4 total cpu time spent up to now is 22.8 secs total energy = -221.92875619 Ry Harris-Foulkes estimate = -221.92875691 Ry estimated scf accuracy < 0.00000140 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-09, avg # of iterations = 2.1 total cpu time spent up to now is 24.9 secs total energy = -221.92875643 Ry Harris-Foulkes estimate = -221.92875645 Ry estimated scf accuracy < 0.00000004 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.88E-11, avg # of iterations = 2.5 total cpu time spent up to now is 27.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6667 PWs) bands (ev): -17.5930 -17.5930 -17.4018 -17.4018 -17.4010 -17.4010 -17.4010 -17.4010 -11.2195 -11.2195 -6.9802 -6.9802 -6.9783 -6.9783 -6.9783 -6.9783 -5.2851 -5.2851 -4.7019 -4.7019 -4.7019 -4.7019 -4.6799 -4.6799 -3.9657 -3.9657 -3.9657 -3.9657 -3.0339 -3.0339 -3.0266 -3.0266 -3.0266 -3.0266 -2.8831 -2.8831 -2.8709 -2.8709 -2.8709 -2.8709 -1.2368 -1.2368 -1.2368 -1.2368 -0.4172 -0.4172 -0.4172 -0.4172 -0.2302 -0.2302 4.2672 4.2672 4.2672 4.2672 4.2721 4.2721 4.8132 4.8132 4.8132 4.8133 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 0.2500 ( 6719 PWs) bands (ev): -17.5773 -17.5773 -17.4174 -17.4174 -17.4013 -17.4013 -17.4008 -17.4008 -11.2168 -11.2168 -7.0184 -7.0184 -6.9855 -6.9855 -6.9843 -6.9843 -5.2028 -5.2028 -4.7906 -4.7906 -4.6833 -4.6833 -4.6687 -4.6687 -3.8694 -3.8694 -3.8298 -3.8298 -3.1887 -3.1887 -3.0437 -3.0437 -3.0411 -3.0411 -3.0034 -3.0034 -2.9238 -2.9238 -2.9151 -2.9151 -1.2047 -1.2047 -1.1679 -1.1679 -0.3673 -0.3673 -0.3361 -0.3361 -0.1588 -0.1588 4.2832 4.2832 4.2847 4.2847 4.3176 4.3176 4.7454 4.7454 4.8487 4.8487 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 0.0000-0.5000 ( 6696 PWs) bands (ev): -17.5574 -17.5574 -17.4376 -17.4376 -17.4011 -17.4011 -17.4006 -17.4006 -11.2140 -11.2140 -7.0556 -7.0556 -6.9915 -6.9915 -6.9903 -6.9903 -5.0895 -5.0895 -4.9088 -4.9088 -4.6644 -4.6644 -4.6507 -4.6507 -3.6966 -3.6966 -3.6518 -3.6518 -3.4175 -3.4175 -3.1864 -3.1864 -3.0525 -3.0525 -3.0492 -3.0492 -2.9698 -2.9698 -2.9620 -2.9620 -1.1702 -1.1702 -1.1079 -1.1079 -0.3193 -0.3193 -0.2575 -0.2575 -0.0840 -0.0840 4.2986 4.2986 4.3016 4.3016 4.5162 4.5162 4.5430 4.5430 4.8867 4.8867 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 0.2500 0.2500 ( 6715 PWs) bands (ev): -17.5642 -17.5639 -17.4185 -17.4183 -17.4110 -17.4110 -17.4030 -17.4026 -11.2163 -11.2160 -7.0464 -7.0459 -6.9946 -6.9941 -6.9931 -6.9927 -5.1248 -5.1229 -4.8025 -4.7931 -4.7298 -4.7267 -4.6806 -4.6714 -3.7762 -3.7712 -3.7277 -3.7185 -3.2626 -3.2573 -3.0954 -3.0884 -3.0832 -3.0756 -3.0639 -3.0591 -2.9632 -2.9578 -2.9479 -2.9466 -1.1928 -1.1688 -1.1542 -1.1369 -0.3297 -0.3193 -0.3107 -0.2963 -0.1253 -0.1154 4.2430 4.2498 4.3372 4.3390 4.4781 4.4828 4.7432 4.7481 4.8199 4.8208 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 0.2500-0.5000 ( 6666 PWs) bands (ev): -17.5481 -17.5477 -17.4320 -17.4320 -17.4103 -17.4098 -17.4058 -17.4058 -11.2157 -11.2154 -7.0752 -7.0749 -7.0022 -7.0015 -7.0003 -6.9998 -5.0014 -4.9991 -4.9088 -4.8982 -4.7098 -4.7029 -4.6921 -4.6825 -3.6649 -3.6648 -3.5526 -3.5495 -3.3766 -3.3725 -3.2572 -3.2171 -3.0996 -3.0986 -3.0812 -3.0718 -3.0089 -3.0018 -2.9814 -2.9805 -1.1732 -1.1311 -1.1259 -1.1199 -0.3074 -0.2813 -0.2696 -0.2609 -0.0847 -0.0763 4.3468 4.3519 4.3733 4.3870 4.5532 4.5543 4.6764 4.6784 4.8263 4.8279 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 = 0.0000-0.5000-0.5000 ( 6728 PWs) bands (ev): -17.5370 -17.5370 -17.4210 -17.4210 -17.4205 -17.4205 -17.4165 -17.4165 -11.2171 -11.2171 -7.0968 -7.0968 -7.0096 -7.0096 -7.0089 -7.0089 -4.8968 -4.8968 -4.8794 -4.8794 -4.7522 -4.7522 -4.7435 -4.7435 -3.6477 -3.6477 -3.3389 -3.3389 -3.3337 -3.3337 -3.2983 -3.2983 -3.2930 -3.2930 -3.1055 -3.1055 -2.9921 -2.9921 -2.9911 -2.9911 -1.1598 -1.1598 -1.1139 -1.1139 -0.3198 -0.3198 -0.2362 -0.2362 -0.0652 -0.0652 4.4756 4.4756 4.5462 4.5462 4.5489 4.5489 4.6348 4.6348 4.8188 4.8188 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 = 0.2500 0.2500 0.2500 ( 6698 PWs) bands (ev): -17.5536 -17.5536 -17.4203 -17.4203 -17.4110 -17.4110 -17.4105 -17.4105 -11.2180 -11.2180 -7.0574 -7.0574 -7.0033 -7.0033 -7.0020 -7.0020 -5.0966 -5.0966 -4.7997 -4.7997 -4.7295 -4.7276 -4.7110 -4.7110 -3.6648 -3.6587 -3.6587 -3.6545 -3.2622 -3.2622 -3.2470 -3.2415 -3.1750 -3.1750 -2.9646 -2.9646 -2.9584 -2.9584 -2.9548 -2.9538 -1.1998 -1.1867 -1.1378 -1.1378 -0.3209 -0.3209 -0.2947 -0.2820 -0.1075 -0.1075 4.2549 4.2549 4.5102 4.5151 4.5151 4.5161 4.7705 4.7717 4.7771 4.7771 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 = 0.2500 0.2500-0.5000 ( 6694 PWs) bands (ev): -17.5416 -17.5412 -17.4283 -17.4282 -17.4146 -17.4143 -17.4105 -17.4105 -11.2200 -11.2198 -7.0695 -7.0692 -7.0121 -7.0115 -7.0106 -7.0105 -5.0618 -5.0592 -4.8425 -4.8351 -4.7321 -4.7299 -4.7114 -4.7065 -3.5798 -3.5780 -3.5296 -3.5263 -3.3424 -3.3413 -3.2845 -3.2537 -3.2372 -3.2276 -2.9970 -2.9963 -2.9794 -2.9756 -2.9477 -2.9456 -1.1788 -1.1783 -1.1521 -1.1336 -0.3087 -0.3080 -0.2865 -0.2839 -0.1067 -0.0941 4.3781 4.3827 4.5466 4.5502 4.5729 4.5766 4.7360 4.7387 4.8013 4.8044 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 = 0.2500-0.5000-0.5000 ( 6696 PWs) bands (ev): -17.5342 -17.5342 -17.4208 -17.4208 -17.4202 -17.4202 -17.4183 -17.4183 -11.2243 -11.2243 -7.0652 -7.0652 -7.0212 -7.0212 -7.0199 -7.0199 -5.1008 -5.1008 -4.7762 -4.7762 -4.7571 -4.7571 -4.7418 -4.7418 -3.5588 -3.5588 -3.4193 -3.4193 -3.3240 -3.3240 -3.2989 -3.2989 -3.2954 -3.2954 -2.9840 -2.9840 -2.9408 -2.9408 -2.9380 -2.9380 -1.1929 -1.1929 -1.1690 -1.1690 -0.3374 -0.3374 -0.2981 -0.2981 -0.1164 -0.1164 4.5556 4.5556 4.5947 4.5947 4.5980 4.5980 4.7296 4.7296 4.8262 4.8262 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 =-0.5000-0.5000-0.5000 ( 6704 PWs) bands (ev): -17.5312 -17.5312 -17.4207 -17.4207 -17.4200 -17.4200 -17.4200 -17.4200 -11.2315 -11.2315 -7.0336 -7.0336 -7.0310 -7.0310 -7.0310 -7.0310 -5.2155 -5.2155 -4.7616 -4.7616 -4.7616 -4.7616 -4.7378 -4.7378 -3.4706 -3.4706 -3.4706 -3.4706 -3.3111 -3.3111 -3.2982 -3.2982 -3.2982 -3.2982 -2.8942 -2.8942 -2.8867 -2.8867 -2.8867 -2.8867 -1.2275 -1.2275 -1.2275 -1.2275 -0.3604 -0.3604 -0.3604 -0.3604 -0.1623 -0.1623 4.6415 4.6415 4.6448 4.6448 4.6448 4.6448 4.8333 4.8333 4.8333 4.8333 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 2.0971 ev ! total energy = -221.92875644 Ry Harris-Foulkes estimate = -221.92875644 Ry estimated scf accuracy < 1.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -136.84483851 Ry hartree contribution = 89.97697934 Ry xc contribution = -66.13373600 Ry ewald contribution = -108.92716127 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file AgBxCNx4.save init_run : 2.76s CPU 1.52s WALL ( 1 calls) electrons : 44.50s CPU 23.49s WALL ( 1 calls) Called by init_run: wfcinit : 1.70s CPU 0.89s WALL ( 1 calls) potinit : 0.18s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 35.63s CPU 18.51s WALL ( 10 calls) sum_band : 6.53s CPU 3.59s WALL ( 10 calls) v_of_rho : 0.11s CPU 0.06s WALL ( 11 calls) v_h : 0.01s CPU 0.00s WALL ( 11 calls) v_xc : 0.10s CPU 0.06s WALL ( 11 calls) newd : 2.21s CPU 1.32s WALL ( 11 calls) mix_rho : 0.08s CPU 0.05s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.17s CPU 0.09s WALL ( 210 calls) cegterg : 34.57s CPU 17.96s WALL ( 100 calls) Called by sum_band: sum_band:bec : 0.66s CPU 0.33s WALL ( 100 calls) addusdens : 1.35s CPU 0.87s WALL ( 10 calls) Called by *egterg: h_psi : 23.35s CPU 12.23s WALL ( 368 calls) s_psi : 1.59s CPU 0.79s WALL ( 368 calls) g_psi : 0.03s CPU 0.02s WALL ( 258 calls) cdiaghg : 7.08s CPU 3.65s WALL ( 358 calls) cegterg:over : 1.42s CPU 0.71s WALL ( 258 calls) cegterg:upda : 1.06s CPU 0.53s WALL ( 258 calls) cegterg:last : 0.40s CPU 0.21s WALL ( 100 calls) cdiaghg:chol : 0.38s CPU 0.21s WALL ( 358 calls) cdiaghg:inve : 0.23s CPU 0.12s WALL ( 358 calls) cdiaghg:para : 0.39s CPU 0.21s WALL ( 716 calls) Called by h_psi: h_psi:vloc : 19.97s CPU 10.49s WALL ( 368 calls) h_psi:vnl : 3.32s CPU 1.70s WALL ( 368 calls) add_vuspsi : 1.71s CPU 0.88s WALL ( 368 calls) General routines calbec : 2.15s CPU 1.10s WALL ( 468 calls) fft : 0.31s CPU 0.17s WALL ( 325 calls) ffts : 0.08s CPU 0.04s WALL ( 84 calls) fftw : 21.86s CPU 11.51s WALL ( 77876 calls) interpolate : 0.14s CPU 0.07s WALL ( 84 calls) Parallel routines fft_scatter : 8.63s CPU 4.42s WALL ( 78285 calls) PWSCF : 50.16s CPU 28.49s WALL This run was terminated on: 2:34:39 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=