Program PWSCF v.5.4.0 starts on 12Feb2017 at 2:34: 0 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 97 97 26 4351 4351 612 Max 98 98 27 4358 4358 617 Sum 3521 3521 949 156795 156795 22119 bravais-lattice index = 14 lattice parameter (alat) = 10.3585 a.u. unit-cell volume = 1111.4624 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 4 number of electrons = 42.00 number of Kohn-Sham states= 50 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 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)= 10.358533 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 Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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 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 atomic species valence mass pseudopotential Li 3.00 6.94100 Li( 1.00) B 3.00 10.81100 B( 1.00) C 4.00 12.01070 C( 1.00) N 5.00 14.00670 N( 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: 156795 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.87 Mb ( 1134, 50) NL pseudopotentials 1.21 Mb ( 567, 140) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 4353) G-vector shells 0.01 Mb ( 794) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.46 Mb ( 1134, 200) Each subspace H/S matrix 0.04 Mb ( 50, 50) Each matrix 0.21 Mb ( 140, 2, 50) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 41.99492, renormalised to 42.00000 Starting wfc are 82 randomized atomic wfcs total cpu time spent up to now is 3.4 secs per-process dynamical memory: 3.8 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 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 7.4 secs total energy = -152.12558477 Ry Harris-Foulkes estimate = -153.34007174 Ry estimated scf accuracy < 1.76323712 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.20E-03, avg # of iterations = 3.0 total cpu time spent up to now is 10.9 secs total energy = -151.89649471 Ry Harris-Foulkes estimate = -153.39537229 Ry estimated scf accuracy < 3.57059407 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.20E-03, avg # of iterations = 3.0 total cpu time spent up to now is 14.1 secs total energy = -152.66624334 Ry Harris-Foulkes estimate = -152.82697689 Ry estimated scf accuracy < 0.46324715 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-03, avg # of iterations = 2.0 total cpu time spent up to now is 16.9 secs total energy = -152.73366707 Ry Harris-Foulkes estimate = -152.73495618 Ry estimated scf accuracy < 0.00335278 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.98E-06, avg # of iterations = 3.1 total cpu time spent up to now is 20.4 secs total energy = -152.73528935 Ry Harris-Foulkes estimate = -152.73540535 Ry estimated scf accuracy < 0.00035425 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.43E-07, avg # of iterations = 3.2 total cpu time spent up to now is 23.4 secs total energy = -152.73533030 Ry Harris-Foulkes estimate = -152.73533689 Ry estimated scf accuracy < 0.00002098 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.99E-08, avg # of iterations = 3.0 total cpu time spent up to now is 26.3 secs total energy = -152.73533435 Ry Harris-Foulkes estimate = -152.73533427 Ry estimated scf accuracy < 0.00000028 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.57E-10, avg # of iterations = 3.0 total cpu time spent up to now is 29.6 secs total energy = -152.73533443 Ry Harris-Foulkes estimate = -152.73533447 Ry estimated scf accuracy < 0.00000012 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-10, avg # of iterations = 2.0 total cpu time spent up to now is 32.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 19549 PWs) bands (ev): -43.0926 -43.0926 -17.8284 -17.8284 -17.5878 -17.5878 -17.5877 -17.5877 -17.5877 -17.5877 -11.6699 -11.6699 -7.3364 -7.3364 -7.3364 -7.3364 -7.3361 -7.3361 -4.9741 -4.9741 -4.2178 -4.2178 -4.2178 -4.2178 -4.1215 -4.1215 -4.1188 -4.1188 -4.1188 -4.1188 -3.2389 -3.2389 -3.2317 -3.2317 -3.2317 -3.2317 -3.1047 -3.1047 -3.1000 -3.1000 -3.1000 -3.1000 3.5970 3.5970 3.6070 3.6070 3.6070 3.6070 4.1227 4.1227 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2000 ( 19637 PWs) bands (ev): -43.0926 -43.0926 -17.8122 -17.8122 -17.6044 -17.6044 -17.5874 -17.5874 -17.5874 -17.5874 -11.6674 -11.6674 -7.3653 -7.3653 -7.3375 -7.3375 -7.3374 -7.3374 -4.9505 -4.9505 -4.3652 -4.3652 -4.1673 -4.1673 -4.1644 -4.1644 -4.1556 -4.1556 -3.9318 -3.9318 -3.3205 -3.3205 -3.2286 -3.2286 -3.2253 -3.2253 -3.1380 -3.1380 -3.0597 -3.0597 -3.0585 -3.0585 3.6614 3.6614 3.6854 3.6854 3.6909 3.6909 4.1125 4.1126 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4000 ( 19662 PWs) bands (ev): -43.0926 -43.0926 -17.7782 -17.7782 -17.6392 -17.6392 -17.5869 -17.5869 -17.5869 -17.5869 -11.6635 -11.6635 -7.4104 -7.4104 -7.3395 -7.3395 -7.3394 -7.3394 -4.9257 -4.9257 -4.4473 -4.4473 -4.2320 -4.2320 -4.2283 -4.2283 -4.0167 -4.0167 -3.7611 -3.7611 -3.4978 -3.4978 -3.2367 -3.2367 -3.2346 -3.2346 -3.2080 -3.2080 -2.9813 -2.9813 -2.9796 -2.9796 3.8341 3.8341 3.8423 3.8423 3.8451 3.8451 4.0296 4.0296 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.2000 ( 19602 PWs) bands (ev): -43.0926 -43.0926 -17.7974 -17.7974 -17.6060 -17.6060 -17.5990 -17.5990 -17.5885 -17.5885 -11.6665 -11.6665 -7.3814 -7.3812 -7.3489 -7.3489 -7.3420 -7.3419 -4.9160 -4.9155 -4.3974 -4.3963 -4.2804 -4.2771 -4.2141 -4.2110 -4.0457 -4.0448 -3.8429 -3.8417 -3.3645 -3.3644 -3.2430 -3.2420 -3.1963 -3.1954 -3.0998 -3.0970 -3.0910 -3.0909 -3.0677 -3.0654 3.6405 3.6419 3.7456 3.7474 3.8633 3.8637 4.1824 4.1832 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.4000 ( 19624 PWs) bands (ev): -43.0926 -43.0926 -17.7669 -17.7669 -17.6343 -17.6343 -17.5977 -17.5977 -17.5912 -17.5912 -11.6651 -11.6651 -7.4185 -7.4183 -7.3540 -7.3538 -7.3500 -7.3499 -4.8659 -4.8647 -4.4673 -4.4670 -4.3048 -4.3026 -4.2737 -4.2726 -3.9685 -3.9679 -3.6819 -3.6812 -3.5030 -3.5009 -3.2437 -3.2429 -3.1952 -3.1919 -3.1582 -3.1555 -3.0457 -3.0451 -3.0267 -3.0262 3.7598 3.7625 3.8444 3.8478 4.0662 4.0705 4.1903 4.1914 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.4000 ( 19622 PWs) bands (ev): -43.0926 -43.0926 -17.7445 -17.7445 -17.6247 -17.6247 -17.6171 -17.6171 -17.6021 -17.6021 -11.6677 -11.6677 -7.4368 -7.4366 -7.3702 -7.3702 -7.3672 -7.3672 -4.7389 -4.7367 -4.5115 -4.5112 -4.4393 -4.4366 -4.3153 -4.3149 -3.8935 -3.8934 -3.5373 -3.5369 -3.4781 -3.4766 -3.2582 -3.2573 -3.1846 -3.1820 -3.1232 -3.1197 -3.1181 -3.1163 -3.1037 -3.1008 3.8602 3.8643 3.9498 3.9543 4.1960 4.1963 4.3486 4.3487 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.2000 ( 19636 PWs) bands (ev): -43.0926 -43.0926 -17.7843 -17.7843 -17.6086 -17.6086 -17.5987 -17.5987 -17.5986 -17.5986 -11.6671 -11.6671 -7.3910 -7.3910 -7.3573 -7.3572 -7.3570 -7.3570 -4.8814 -4.8814 -4.3428 -4.3428 -4.3412 -4.3395 -4.3298 -4.3298 -3.8679 -3.8668 -3.8668 -3.8657 -3.3348 -3.3348 -3.3324 -3.3301 -3.1682 -3.1682 -3.1370 -3.1370 -3.0676 -3.0676 -3.0644 -3.0626 3.6643 3.6643 3.8758 3.8758 3.8801 3.8812 4.3101 4.3120 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.4000 ( 19612 PWs) bands (ev): -43.0926 -43.0926 -17.7574 -17.7574 -17.6308 -17.6308 -17.6026 -17.6026 -17.5980 -17.5980 -11.6681 -11.6681 -7.4214 -7.4212 -7.3704 -7.3704 -7.3658 -7.3656 -4.8280 -4.8266 -4.4459 -4.4432 -4.4006 -4.3999 -4.2342 -4.2339 -3.8917 -3.8903 -3.6745 -3.6738 -3.4947 -3.4913 -3.2997 -3.2965 -3.1635 -3.1623 -3.1495 -3.1478 -3.1086 -3.1069 -3.0182 -3.0174 3.7894 3.7908 3.9593 3.9601 4.0156 4.0162 4.3223 4.3237 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.4000 ( 19623 PWs) bands (ev): -43.0926 -43.0926 -17.7390 -17.7390 -17.6241 -17.6241 -17.6167 -17.6167 -17.6068 -17.6067 -11.6730 -11.6730 -7.4341 -7.4340 -7.3898 -7.3897 -7.3888 -7.3887 -4.7827 -4.7817 -4.4459 -4.4449 -4.4190 -4.4186 -4.2191 -4.2190 -3.8447 -3.8442 -3.5666 -3.5658 -3.4775 -3.4755 -3.3642 -3.3635 -3.3101 -3.3092 -3.0973 -3.0939 -3.0720 -3.0701 -3.0659 -3.0637 3.9261 3.9294 4.0112 4.0151 4.1553 4.1553 4.3188 4.3192 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.4000 ( 19634 PWs) bands (ev): -43.0926 -43.0926 -17.7293 -17.7293 -17.6221 -17.6221 -17.6160 -17.6160 -17.6160 -17.6160 -11.6817 -11.6817 -7.4321 -7.4321 -7.4205 -7.4205 -7.4203 -7.4203 -4.8634 -4.8634 -4.3134 -4.3134 -4.2196 -4.2196 -4.2167 -4.2164 -3.6869 -3.6866 -3.6866 -3.6840 -3.5056 -3.5056 -3.4833 -3.4807 -3.4807 -3.4778 -3.0594 -3.0594 -3.0482 -3.0482 -3.0455 -3.0425 4.0648 4.0648 4.1232 4.1232 4.1243 4.1257 4.2432 4.2432 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -1.5610 ev ! total energy = -152.73533445 Ry Harris-Foulkes estimate = -152.73533445 Ry estimated scf accuracy < 3.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -95.01874440 Ry hartree contribution = 59.51667839 Ry xc contribution = -47.45903647 Ry ewald contribution = -69.77423197 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file LiBxCNx4.save init_run : 3.81s CPU 2.03s WALL ( 1 calls) electrons : 54.72s CPU 29.11s WALL ( 1 calls) Called by init_run: wfcinit : 3.08s CPU 1.59s WALL ( 1 calls) potinit : 0.16s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 46.68s CPU 24.87s WALL ( 9 calls) sum_band : 6.87s CPU 3.62s WALL ( 9 calls) v_of_rho : 0.16s CPU 0.08s WALL ( 10 calls) v_h : 0.01s CPU 0.00s WALL ( 10 calls) v_xc : 0.15s CPU 0.08s WALL ( 10 calls) newd : 0.81s CPU 0.43s WALL ( 10 calls) mix_rho : 0.17s CPU 0.09s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.30s CPU 0.17s WALL ( 190 calls) cegterg : 44.66s CPU 23.83s WALL ( 90 calls) Called by sum_band: sum_band:bec : 0.24s CPU 0.13s WALL ( 90 calls) addusdens : 0.66s CPU 0.38s WALL ( 9 calls) Called by *egterg: h_psi : 32.76s CPU 17.27s WALL ( 343 calls) s_psi : 2.06s CPU 1.05s WALL ( 343 calls) g_psi : 0.09s CPU 0.06s WALL ( 243 calls) cdiaghg : 4.69s CPU 2.62s WALL ( 333 calls) cegterg:over : 2.35s CPU 1.27s WALL ( 243 calls) cegterg:upda : 2.26s CPU 1.18s WALL ( 243 calls) cegterg:last : 0.60s CPU 0.38s WALL ( 90 calls) cdiaghg:chol : 0.25s CPU 0.16s WALL ( 333 calls) cdiaghg:inve : 0.13s CPU 0.08s WALL ( 333 calls) cdiaghg:para : 0.22s CPU 0.14s WALL ( 666 calls) Called by h_psi: h_psi:vloc : 28.09s CPU 14.84s WALL ( 343 calls) h_psi:vnl : 4.55s CPU 2.36s WALL ( 343 calls) add_vuspsi : 2.25s CPU 1.15s WALL ( 343 calls) General routines calbec : 3.10s CPU 1.62s WALL ( 433 calls) fft : 0.23s CPU 0.13s WALL ( 186 calls) fftw : 30.67s CPU 16.13s WALL ( 60768 calls) Parallel routines fft_scatter : 15.09s CPU 8.17s WALL ( 60954 calls) PWSCF : 1m 1.64s CPU 0m34.83s WALL This run was terminated on: 2:34:35 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=