Program PWSCF v.5.1.1 starts on 23Jul2015 at 15:26:31 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 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 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 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 34 18 5 845 326 55 Max 36 19 6 848 347 60 Sum 1093 593 177 27081 10779 1839 bravais-lattice index = 14 lattice parameter (alat) = 6.4689 a.u. unit-cell volume = 270.7032 (a.u.)^3 number of atoms/cell = 7 number of atomic types = 2 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 327.0000 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)= 6.468910 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 C read from file: /home/autes/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. # 2 for N read from file: /home/autes/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 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 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= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0174927 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0174927 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0174927 k( 5) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0349854 k( 6) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0699708 k( 7) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0699708 k( 8) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0349854 k( 9) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0699708 k( 10) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0349854 k( 11) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0233236 k( 12) = ( 0.1428571 0.1428571 0.2857143), wk = 0.0699708 k( 13) = ( 0.1428571 0.1428571 0.4285714), wk = 0.0699708 k( 14) = ( 0.1428571 0.2857143 0.2857143), wk = 0.0699708 k( 15) = ( 0.1428571 0.2857143 0.4285714), wk = 0.1399417 k( 16) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0699708 k( 17) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0233236 k( 18) = ( 0.2857143 0.2857143 0.4285714), wk = 0.0699708 k( 19) = ( 0.2857143 0.4285714 0.4285714), wk = 0.0699708 k( 20) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0233236 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0174927 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0174927 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0174927 k( 5) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0349854 k( 6) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0699708 k( 7) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0699708 k( 8) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0349854 k( 9) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0699708 k( 10) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0349854 k( 11) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0233236 k( 12) = ( 0.1428571 0.1428571 0.2857143), wk = 0.0699708 k( 13) = ( 0.1428571 0.1428571 0.4285714), wk = 0.0699708 k( 14) = ( 0.1428571 0.2857143 0.2857143), wk = 0.0699708 k( 15) = ( 0.1428571 0.2857143 0.4285714), wk = 0.1399417 k( 16) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0699708 k( 17) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0233236 k( 18) = ( 0.2857143 0.2857143 0.4285714), wk = 0.0699708 k( 19) = ( 0.2857143 0.4285714 0.4285714), wk = 0.0699708 k( 20) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0233236 Dense grid: 27081 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 10779 G-vectors FFT dimensions: ( 27, 27, 27) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.06 Mb ( 96, 40) NL pseudopotentials 0.07 Mb ( 48, 98) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 848) G-vector shells 0.00 Mb ( 223) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.23 Mb ( 96, 160) Each subspace H/S matrix 0.39 Mb ( 160, 160) Each matrix 0.12 Mb ( 98, 2, 40) Arrays for rho mixing 0.39 Mb ( 3200, 8) Check: negative/imaginary core charge= -0.000013 0.000000 Initial potential from superposition of free atoms starting charge 31.99985, renormalised to 32.00000 Starting wfc are 56 randomized atomic wfcs total cpu time spent up to now is 2.1 secs per-process dynamical memory: 45.2 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 3.4 secs total energy = -118.72484718 Ry Harris-Foulkes estimate = -118.96322500 Ry estimated scf accuracy < 0.70601331 Ry iteration # 2 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.21E-03, avg # of iterations = 1.2 total cpu time spent up to now is 4.1 secs total energy = -118.74103544 Ry Harris-Foulkes estimate = -118.77923659 Ry estimated scf accuracy < 0.13006046 Ry iteration # 3 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.06E-04, avg # of iterations = 2.5 total cpu time spent up to now is 5.0 secs total energy = -118.74598011 Ry Harris-Foulkes estimate = -118.75711564 Ry estimated scf accuracy < 0.03265551 Ry iteration # 4 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.02E-04, avg # of iterations = 2.7 total cpu time spent up to now is 5.9 secs total energy = -118.74936024 Ry Harris-Foulkes estimate = -118.75494729 Ry estimated scf accuracy < 0.01409202 Ry iteration # 5 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.40E-05, avg # of iterations = 2.0 total cpu time spent up to now is 6.7 secs total energy = -118.75019449 Ry Harris-Foulkes estimate = -118.75080706 Ry estimated scf accuracy < 0.00118643 Ry iteration # 6 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.71E-06, avg # of iterations = 2.9 total cpu time spent up to now is 7.7 secs total energy = -118.75051403 Ry Harris-Foulkes estimate = -118.75052931 Ry estimated scf accuracy < 0.00009004 Ry iteration # 7 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.81E-07, avg # of iterations = 1.0 total cpu time spent up to now is 8.3 secs total energy = -118.75048361 Ry Harris-Foulkes estimate = -118.75051619 Ry estimated scf accuracy < 0.00005385 Ry iteration # 8 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.68E-07, avg # of iterations = 2.0 total cpu time spent up to now is 9.2 secs total energy = -118.75049879 Ry Harris-Foulkes estimate = -118.75050308 Ry estimated scf accuracy < 0.00000773 Ry iteration # 9 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.42E-08, avg # of iterations = 2.0 total cpu time spent up to now is 10.1 secs total energy = -118.75050080 Ry Harris-Foulkes estimate = -118.75050105 Ry estimated scf accuracy < 0.00000056 Ry iteration # 10 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.76E-09, avg # of iterations = 2.0 total cpu time spent up to now is 10.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1357 PWs) bands (ev): -11.5716 -11.5716 -3.9125 -3.9125 -3.9125 -3.9125 -3.9115 -3.9115 -1.8069 -1.8069 -1.8069 -1.8069 4.2893 4.2893 4.2920 4.2920 4.2920 4.2920 5.8015 5.8015 6.9390 6.9390 6.9403 6.9403 6.9403 6.9403 13.5098 13.5098 13.5287 13.5287 13.5287 13.5287 16.1071 16.1071 16.1099 16.1099 16.1099 16.1099 19.0740 19.0740 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1429 ( 1337 PWs) bands (ev): -11.3936 -11.3936 -5.0690 -5.0690 -3.8417 -3.8417 -3.8409 -3.8409 -1.6987 -1.6987 -0.6512 -0.6512 3.9997 3.9997 4.1746 4.1746 4.1761 4.1761 6.1455 6.1455 6.5355 6.5355 6.7397 6.7397 6.7405 6.7405 13.0691 13.0691 13.2487 13.2487 13.2597 13.2597 16.1863 16.1863 16.8541 16.8541 16.8561 16.8561 19.3207 19.3207 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2857 ( 1322 PWs) bands (ev): -10.8815 -10.8815 -6.7198 -6.7198 -3.6722 -3.6722 -3.6711 -3.6711 -1.4227 -1.4227 1.0246 1.0246 3.3437 3.3437 3.8204 3.8204 3.8219 3.8219 5.4548 5.4548 6.4931 6.4931 6.4946 6.4946 7.1844 7.1844 11.9014 11.9014 12.6481 12.6481 12.6575 12.6575 16.4404 16.4404 18.7723 18.7723 18.7742 18.7742 19.5993 19.5993 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4286 ( 1334 PWs) bands (ev): -10.1867 -10.1867 -8.0331 -8.0331 -3.5239 -3.5239 -3.5225 -3.5225 -1.1527 -1.1527 2.6058 2.6058 2.7952 2.7952 3.4649 3.4649 3.4669 3.4669 4.0911 4.0911 6.4426 6.4426 6.4447 6.4447 8.6532 8.6532 10.3604 10.3604 12.1815 12.1815 12.1899 12.1899 16.7234 16.7234 19.5371 19.5371 21.2411 21.2411 21.2427 21.2427 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.1429 ( 1325 PWs) bands (ev): -11.2160 -11.2160 -5.1767 -5.1766 -4.7035 -4.7029 -3.7896 -3.7891 -1.0496 -1.0494 -0.1831 -0.1827 3.3877 3.3878 4.1593 4.1611 4.3858 4.3877 5.8699 5.8709 6.1761 6.1772 6.8662 6.8667 6.9720 6.9724 12.3238 12.3279 12.9451 12.9494 13.4455 13.4455 16.7818 16.7821 17.0125 17.0127 17.2662 17.2663 19.7687 19.7690 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.2857 ( 1328 PWs) bands (ev): -10.7046 -10.7046 -6.6077 -6.6077 -4.6091 -4.6087 -3.6843 -3.6836 -0.7039 -0.7036 1.1274 1.1280 2.5673 2.5680 3.9873 3.9902 4.3060 4.3094 5.2105 5.2122 5.9666 5.9686 6.7426 6.7437 7.6756 7.6760 11.2470 11.2514 12.3548 12.3604 13.0408 13.0429 17.1223 17.1230 18.4307 18.4325 18.8831 18.8850 20.1458 20.1476 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.4286 ( 1338 PWs) bands (ev): -10.0082 -10.0082 -7.8988 -7.8987 -4.3397 -4.3395 -3.6331 -3.6326 -0.5390 -0.5386 1.8809 1.8821 2.4446 2.4471 3.3513 3.3526 4.3032 4.3040 4.7870 4.7894 6.0134 6.0162 6.3033 6.3053 8.8899 8.8912 10.1227 10.1263 12.0016 12.0076 12.3749 12.3781 17.4180 17.4185 19.9435 19.9456 20.5945 20.5976 21.2866 21.2883 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.2857 ( 1336 PWs) bands (ev): -10.1937 -10.1937 -6.5285 -6.5284 -5.8695 -5.8690 -3.7872 -3.7864 0.1001 0.1011 1.4086 1.4092 1.7934 1.7945 4.2798 4.2806 4.2931 4.2961 5.0638 5.0672 5.3106 5.3108 7.1553 7.1560 8.3560 8.3561 10.3065 10.3122 11.9157 11.9220 13.1710 13.1713 18.4336 18.4349 18.6152 18.6158 19.4716 19.4738 21.0603 21.0613 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.4286 ( 1335 PWs) bands (ev): -9.4881 -9.4880 -7.5419 -7.5418 -5.7568 -5.7566 -4.0059 -4.0053 0.4020 0.4030 1.3188 1.3190 2.1276 2.1289 3.2342 3.2352 4.4988 4.5008 4.8912 4.8930 5.9932 5.9960 6.9802 6.9816 8.8425 8.8434 9.6443 9.6500 12.0103 12.0156 12.7106 12.7124 19.0436 19.0447 19.6566 19.6597 21.0746 21.0791 21.3843 21.3856 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286 0.4286 ( 1324 PWs) bands (ev): -8.7326 -8.7326 -7.2408 -7.2408 -6.9473 -6.9470 -4.4737 -4.4733 1.0905 1.0918 1.6030 1.6032 1.7979 1.7994 2.5974 2.5976 4.3052 4.3058 4.4627 4.4631 6.8160 6.8175 7.6169 7.6177 8.5543 8.5549 9.2487 9.2514 12.4334 12.4359 12.7766 12.7770 19.5008 19.5015 20.1840 20.1859 20.9917 20.9933 21.7329 21.7369 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.1429 ( 1331 PWs) bands (ev): -11.0388 -11.0388 -5.0781 -5.0778 -5.0775 -5.0775 -4.2757 -4.2757 -0.1905 -0.1904 -0.1904 -0.1898 3.4715 3.4716 3.4716 3.4719 4.7925 4.7925 4.8889 4.8889 6.9302 6.9302 6.9325 6.9334 6.9640 6.9640 11.5407 11.5407 13.2277 13.2277 13.2382 13.2385 17.1736 17.1736 17.1750 17.1762 17.5157 17.5157 20.4476 20.4492 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.2857 ( 1342 PWs) bands (ev): -10.5283 -10.5283 -6.4982 -6.4981 -4.8303 -4.8302 -4.1834 -4.1831 -0.2819 -0.2819 0.9672 0.9676 2.7761 2.7772 3.4138 3.4143 4.3385 4.3390 4.9702 4.9709 6.6770 6.6777 6.7739 6.7743 7.8214 7.8219 10.5788 10.5804 12.7739 12.7742 12.9364 12.9380 17.4811 17.4818 18.4681 18.4692 18.6606 18.6613 20.6529 20.6543 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.4286 ( 1322 PWs) bands (ev): -9.8308 -9.8308 -7.7665 -7.7664 -4.5975 -4.5974 -3.9998 -3.9994 -0.4635 -0.4631 1.4239 1.4240 2.4846 2.4864 3.1984 3.1995 4.8433 4.8453 4.9337 4.9351 5.9447 5.9465 6.6559 6.6559 8.5179 8.5201 10.2090 10.2107 12.2051 12.2083 12.4108 12.4115 17.8090 17.8097 20.1897 20.1931 20.5108 20.5123 20.8751 20.8792 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857 0.2857 ( 1330 PWs) bands (ev): -10.0191 -10.0191 -6.4168 -6.4167 -5.8333 -5.8329 -4.2667 -4.2662 -0.1306 -0.1303 0.8398 0.8401 2.4970 2.4972 3.2466 3.2469 4.3008 4.3013 5.5095 5.5109 6.4525 6.4531 7.2313 7.2321 7.9865 7.9867 10.1176 10.1202 12.4807 12.4839 13.1000 13.1005 18.5106 18.5108 18.5245 18.5258 19.1291 19.1307 21.4283 21.4295 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857 0.4286 ( 1336 PWs) bands (ev): -9.3140 -9.3140 -7.4165 -7.4163 -5.7160 -5.7157 -4.2826 -4.2821 -0.3864 -0.3860 0.8141 0.8148 2.1400 2.1408 3.1704 3.1717 5.0459 5.0477 5.7882 5.7898 6.2957 6.2987 7.0479 7.0496 7.7394 7.7407 10.5187 10.5223 12.2874 12.2922 12.7450 12.7470 18.9497 18.9503 19.6992 19.7012 20.6703 20.6727 21.2311 21.2328 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286 0.4286 ( 1335 PWs) bands (ev): -8.5630 -8.5629 -7.1244 -7.1243 -6.8365 -6.8363 -4.5864 -4.5860 -0.1727 -0.1726 0.6942 0.6943 1.1335 1.1338 3.7530 3.7537 5.2232 5.2237 5.5411 5.5417 6.8846 6.8863 7.1421 7.1423 7.6275 7.6284 10.6784 10.6807 12.5666 12.5695 12.8405 12.8409 19.5593 19.5601 20.2155 20.2185 20.6194 20.6219 21.0591 21.0621 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857 0.2857 ( 1331 PWs) bands (ev): -9.5145 -9.5145 -6.1330 -6.1328 -6.1325 -6.1325 -4.9040 -4.9040 -0.2139 -0.2139 -0.2131 -0.2131 1.5180 1.5180 4.4601 4.4621 4.4629 4.4629 6.1256 6.1256 7.1147 7.1147 7.3033 7.3033 7.3084 7.3099 10.4979 10.4979 12.9732 12.9732 12.9797 12.9813 18.7797 18.7797 18.7813 18.7822 19.0676 19.0676 21.9767 21.9799 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857 0.4286 ( 1343 PWs) bands (ev): -8.8084 -8.8084 -7.0893 -7.0891 -5.8576 -5.8575 -4.8580 -4.8576 -0.9705 -0.9704 -0.2383 -0.2381 0.7764 0.7770 4.6377 4.6394 5.9145 5.9172 6.4772 6.4781 6.5432 6.5444 7.1132 7.1148 7.1828 7.1831 11.3612 11.3636 12.7624 12.7640 12.8990 12.9002 19.1303 19.1305 19.8502 19.8513 19.8870 19.8880 21.2469 21.2477 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286 0.4286 ( 1343 PWs) bands (ev): -8.0727 -8.0726 -6.8265 -6.8265 -6.5772 -6.5769 -5.0231 -5.0228 -1.2020 -1.2020 -0.6466 -0.6466 -0.2826 -0.2823 5.5808 5.5809 5.7656 5.7668 6.4912 6.4915 6.9690 6.9699 7.1035 7.1055 7.6443 7.6456 12.0348 12.0374 12.9335 12.9368 13.0161 13.0168 19.6793 19.6801 20.0214 20.0236 20.0938 20.0955 20.3423 20.3445 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286 0.4286 ( 1352 PWs) bands (ev): -7.3593 -7.3593 -6.5353 -6.5352 -6.5349 -6.5349 -5.5808 -5.5808 -1.5246 -1.5246 -1.5241 -1.5241 -1.2440 -1.2440 4.9344 4.9344 6.9909 6.9937 6.9947 6.9947 7.5446 7.5446 7.6482 7.6482 7.6555 7.6575 12.8382 12.8382 13.2005 13.2005 13.2042 13.2062 19.6137 19.6137 19.8632 19.8632 19.8649 19.8649 20.3649 20.3660 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 15.7060 ev ! total energy = -118.75050092 Ry Harris-Foulkes estimate = -118.75050090 Ry estimated scf accuracy < 4.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 17.81621958 Ry hartree contribution = 15.32007875 Ry xc contribution = -37.27511778 Ry ewald contribution = -114.61168147 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file C3N4.save init_run : 0.73s CPU 1.32s WALL ( 1 calls) electrons : 8.37s CPU 8.89s WALL ( 1 calls) Called by init_run: wfcinit : 0.38s CPU 0.85s WALL ( 1 calls) potinit : 0.02s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 7.07s CPU 7.17s WALL ( 10 calls) sum_band : 1.07s CPU 1.10s WALL ( 10 calls) v_of_rho : 0.04s CPU 0.05s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.03s CPU 0.04s WALL ( 11 calls) newd : 0.17s CPU 0.17s WALL ( 11 calls) mix_rho : 0.03s CPU 0.04s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.02s WALL ( 420 calls) cegterg : 6.87s CPU 6.97s WALL ( 200 calls) Called by sum_band: sum_band:bec : 0.07s CPU 0.10s WALL ( 200 calls) addusdens : 0.06s CPU 0.06s WALL ( 10 calls) Called by *egterg: h_psi : 4.38s CPU 4.66s WALL ( 628 calls) s_psi : 0.34s CPU 0.33s WALL ( 628 calls) g_psi : 0.02s CPU 0.01s WALL ( 408 calls) cdiaghg : 1.70s CPU 1.73s WALL ( 608 calls) cegterg:over : 0.20s CPU 0.19s WALL ( 408 calls) cegterg:upda : 0.04s CPU 0.05s WALL ( 408 calls) cegterg:last : 0.02s CPU 0.03s WALL ( 200 calls) Called by h_psi: h_psi:vloc : 3.97s CPU 4.22s WALL ( 628 calls) h_psi:vnl : 0.40s CPU 0.44s WALL ( 628 calls) add_vuspsi : 0.20s CPU 0.21s WALL ( 628 calls) General routines calbec : 0.28s CPU 0.29s WALL ( 828 calls) fft : 0.11s CPU 0.12s WALL ( 325 calls) ffts : 0.01s CPU 0.01s WALL ( 84 calls) fftw : 4.56s CPU 4.75s WALL ( 101108 calls) interpolate : 0.03s CPU 0.03s WALL ( 84 calls) Parallel routines fft_scatter : 3.34s CPU 3.37s WALL ( 101517 calls) PWSCF : 10.68s CPU 13.71s WALL This run was terminated on: 15:26:44 23Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=