Program PWSCF v.5.1.1 starts on 29Nov2015 at 18: 1: 3 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 150 41 11 9596 1375 208 Max 151 42 13 9599 1403 214 Sum 7201 1993 569 460663 66635 10131 bravais-lattice index = 14 lattice parameter (alat) = 11.9072 a.u. unit-cell volume = 1688.2041 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 60.00 number of Kohn-Sham states= 72 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 639.0000 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)= 11.907163 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 Cd read from file: /home/autes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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. # 3 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 Cd 12.00 112.41100 Cd( 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 6s_d 6S4 -6S4 -3C2 -6s_d G_6 2.00 -2.00 1.00 -1.00 0.00 0.00 1.41 -1.41 G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.41 1.41 G_8 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 3C2 -3C2 2 -2 3 -3 4 -4 8C3 5 7 8 6 12 9 10 11 6s_d -6s_d 13 -13 14 -14 17 -17 18 -18 21 -21 22 -22 6S4 15 16 20 19 23 24 -E -1 -8C3 -5 -7 -8 -6 -12 -9 -10 -11 -6S4 -15 -16 -20 -19 -23 -24 Cartesian axes number of k points= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 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: 460663 G-vectors FFT dimensions: ( 96, 96, 96) Smooth grid: 66635 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.39 Mb ( 356, 72) NL pseudopotentials 0.49 Mb ( 178, 180) Each V/rho on FFT grid 0.28 Mb ( 18432) Each G-vector array 0.07 Mb ( 9598) G-vector shells 0.01 Mb ( 1579) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.56 Mb ( 356, 288) Each subspace H/S matrix 1.27 Mb ( 288, 288) Each matrix 0.40 Mb ( 180, 2, 72) Arrays for rho mixing 2.25 Mb ( 18432, 8) Initial potential from superposition of free atoms starting charge 59.99208, renormalised to 60.00000 Starting wfc are 100 randomized atomic wfcs total cpu time spent up to now is 75.3 secs per-process dynamical memory: 66.2 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 87.7 secs total energy = -331.95311365 Ry Harris-Foulkes estimate = -332.57576418 Ry estimated scf accuracy < 1.58822206 Ry iteration # 2 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.65E-03, avg # of iterations = 2.0 total cpu time spent up to now is 95.2 secs total energy = -331.94731506 Ry Harris-Foulkes estimate = -332.09748106 Ry estimated scf accuracy < 0.34614828 Ry iteration # 3 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.77E-04, avg # of iterations = 2.8 total cpu time spent up to now is 103.2 secs total energy = -331.98148558 Ry Harris-Foulkes estimate = -331.99719147 Ry estimated scf accuracy < 0.04778301 Ry iteration # 4 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.96E-05, avg # of iterations = 6.5 total cpu time spent up to now is 113.5 secs total energy = -331.98500174 Ry Harris-Foulkes estimate = -331.98848513 Ry estimated scf accuracy < 0.01063422 Ry iteration # 5 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.77E-05, avg # of iterations = 4.4 total cpu time spent up to now is 122.4 secs total energy = -331.98549246 Ry Harris-Foulkes estimate = -331.98662983 Ry estimated scf accuracy < 0.00188491 Ry iteration # 6 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 3.14E-06, avg # of iterations = 8.5 total cpu time spent up to now is 134.7 secs total energy = -331.98599633 Ry Harris-Foulkes estimate = -331.98628820 Ry estimated scf accuracy < 0.00057991 Ry iteration # 7 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 9.67E-07, avg # of iterations = 4.3 total cpu time spent up to now is 144.2 secs total energy = -331.98613869 Ry Harris-Foulkes estimate = -331.98612777 Ry estimated scf accuracy < 0.00001632 Ry iteration # 8 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.72E-08, avg # of iterations = 3.3 total cpu time spent up to now is 153.0 secs total energy = -331.98615042 Ry Harris-Foulkes estimate = -331.98614310 Ry estimated scf accuracy < 0.00000252 Ry iteration # 9 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.20E-09, avg # of iterations = 3.0 total cpu time spent up to now is 160.5 secs total energy = -331.98615489 Ry Harris-Foulkes estimate = -331.98615088 Ry estimated scf accuracy < 0.00000116 Ry iteration # 10 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.94E-09, avg # of iterations = 3.0 total cpu time spent up to now is 168.0 secs total energy = -331.98615740 Ry Harris-Foulkes estimate = -331.98615522 Ry estimated scf accuracy < 0.00000033 Ry iteration # 11 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.53E-10, avg # of iterations = 2.4 total cpu time spent up to now is 174.7 secs total energy = -331.98615859 Ry Harris-Foulkes estimate = -331.98615744 Ry estimated scf accuracy < 0.00000001 Ry iteration # 12 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.98E-11, avg # of iterations = 4.0 total cpu time spent up to now is 185.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8385 PWs) bands (ev): -17.3206 -17.3206 -17.2647 -17.2647 -17.2633 -17.2633 -17.2633 -17.2633 -8.6659 -8.6659 -8.6659 -8.6659 -8.3692 -8.3692 -8.1877 -8.1877 -8.1877 -8.1877 -7.7412 -7.7412 -7.6971 -7.6971 -7.4077 -7.4077 -7.4077 -7.4077 -7.2421 -7.2421 -7.2421 -7.2421 -5.7999 -5.7999 -4.9638 -4.9638 -4.9638 -4.9638 -4.8893 -4.8893 -3.3132 -3.3132 -3.3132 -3.3132 -3.2290 -3.2290 -3.2219 -3.2219 -3.2219 -3.2219 -3.1329 -3.1329 -3.1329 -3.1329 -3.1287 -3.1287 -2.4013 -2.4013 -2.3619 -2.3619 -2.3619 -2.3619 3.9487 3.9487 3.9550 3.9550 3.9550 3.9550 4.3899 4.3899 4.7506 4.7506 4.7506 4.7506 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2500 ( 8297 PWs) bands (ev): -17.3130 -17.3130 -17.2713 -17.2713 -17.2640 -17.2640 -17.2633 -17.2633 -8.6485 -8.6485 -8.6438 -8.6438 -8.4175 -8.4175 -8.2994 -8.2994 -8.1162 -8.1162 -7.8725 -7.8725 -7.4352 -7.4352 -7.3931 -7.3931 -7.3677 -7.3677 -7.2597 -7.2597 -7.2128 -7.2128 -6.1939 -6.1939 -4.9294 -4.9294 -4.8901 -4.8901 -4.5768 -4.5768 -3.4586 -3.4586 -3.3521 -3.3521 -3.3385 -3.3385 -3.3008 -3.3008 -3.2385 -3.2385 -3.1670 -3.1670 -3.1645 -3.1645 -3.1048 -3.1048 -2.3975 -2.3975 -2.2289 -2.2289 -2.2089 -2.2089 3.9887 3.9887 3.9966 3.9966 4.0672 4.0672 4.5734 4.5734 4.6724 4.6724 4.8082 4.8082 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 8330 PWs) bands (ev): -17.2998 -17.2998 -17.2844 -17.2844 -17.2639 -17.2639 -17.2634 -17.2634 -8.6221 -8.6221 -8.6168 -8.6168 -8.4299 -8.4299 -8.4270 -8.4270 -7.9958 -7.9958 -7.9914 -7.9914 -7.3742 -7.3742 -7.3647 -7.3647 -7.3100 -7.3100 -7.2970 -7.2970 -6.9035 -6.9035 -6.6851 -6.6851 -4.8916 -4.8916 -4.8633 -4.8633 -4.2416 -4.2416 -3.6587 -3.6587 -3.4698 -3.4698 -3.4543 -3.4543 -3.2736 -3.2736 -3.2676 -3.2676 -3.1771 -3.1771 -3.1756 -3.1756 -3.0845 -3.0845 -2.4237 -2.4237 -2.0991 -2.0991 -2.0894 -2.0894 4.0372 4.0372 4.0467 4.0467 4.2838 4.2838 4.4771 4.4771 4.8047 4.8047 4.8836 4.8836 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.2500 ( 8322 PWs) bands (ev): -17.3066 -17.3066 -17.2727 -17.2723 -17.2678 -17.2677 -17.2647 -17.2644 -8.6569 -8.6567 -8.5979 -8.5916 -8.4865 -8.4813 -8.2897 -8.2896 -8.1268 -8.1263 -7.8889 -7.8847 -7.4132 -7.4063 -7.3788 -7.3775 -7.3264 -7.3127 -7.2725 -7.2715 -7.1415 -7.1405 -6.4015 -6.3874 -4.9115 -4.9062 -4.8882 -4.8552 -4.4020 -4.3894 -3.5633 -3.5618 -3.5042 -3.5013 -3.4109 -3.4068 -3.2635 -3.2496 -3.2113 -3.2074 -3.1785 -3.1727 -3.1673 -3.1623 -3.0807 -3.0774 -2.3844 -2.3837 -2.2072 -2.2040 -2.1360 -2.1258 3.9877 3.9976 4.0433 4.0461 4.2664 4.2673 4.6631 4.6662 4.7004 4.7012 4.7557 4.7665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.5000 ( 8330 PWs) bands (ev): -17.2963 -17.2961 -17.2817 -17.2811 -17.2674 -17.2670 -17.2666 -17.2662 -8.6445 -8.6426 -8.5762 -8.5466 -8.5319 -8.5038 -8.3561 -8.3549 -8.0627 -8.0596 -7.9427 -7.9353 -7.3845 -7.3689 -7.3640 -7.3580 -7.3167 -7.3021 -7.2975 -7.2948 -6.9248 -6.9017 -6.7172 -6.6777 -4.8805 -4.8788 -4.8680 -4.8360 -4.2039 -4.1968 -3.7078 -3.7076 -3.6026 -3.5986 -3.4780 -3.4736 -3.2496 -3.2372 -3.2358 -3.2251 -3.1409 -3.1382 -3.1173 -3.1089 -3.0824 -3.0820 -2.4612 -2.4577 -2.1080 -2.0919 -2.0872 -2.0824 4.0672 4.0748 4.1191 4.1508 4.3579 4.3621 4.6430 4.6583 4.6990 4.7219 4.8560 4.8597 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 8340 PWs) bands (ev): -17.2915 -17.2915 -17.2761 -17.2761 -17.2720 -17.2720 -17.2715 -17.2715 -8.6202 -8.6202 -8.6155 -8.6155 -8.4278 -8.4278 -8.4230 -8.4230 -7.9984 -7.9984 -7.9927 -7.9927 -7.3706 -7.3706 -7.3613 -7.3613 -7.3086 -7.3086 -7.2977 -7.2977 -6.9222 -6.9222 -6.7089 -6.7089 -4.8704 -4.8704 -4.8428 -4.8428 -4.1261 -4.1261 -3.7555 -3.7555 -3.7380 -3.7380 -3.4931 -3.4931 -3.1893 -3.1893 -3.1886 -3.1886 -3.1379 -3.1379 -3.0752 -3.0752 -3.0730 -3.0730 -2.5010 -2.5010 -2.0929 -2.0929 -2.0848 -2.0848 4.1231 4.1231 4.3624 4.3624 4.3830 4.3830 4.4169 4.4169 4.9776 4.9776 4.9963 4.9963 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.2500 ( 8310 PWs) bands (ev): -17.3019 -17.3019 -17.2739 -17.2739 -17.2682 -17.2682 -17.2672 -17.2672 -8.6632 -8.6628 -8.5581 -8.5581 -8.5280 -8.5280 -8.2242 -8.2242 -8.1903 -8.1903 -7.8688 -7.8688 -7.4276 -7.4276 -7.3775 -7.3767 -7.2995 -7.2995 -7.2683 -7.2682 -7.1621 -7.1621 -6.3776 -6.3776 -4.9465 -4.9448 -4.9063 -4.9063 -4.2930 -4.2930 -3.6485 -3.6485 -3.4989 -3.4977 -3.4977 -3.4898 -3.1911 -3.1899 -3.1899 -3.1799 -3.1799 -3.1740 -3.1387 -3.1159 -3.1058 -3.1058 -2.2860 -2.2860 -2.2218 -2.2218 -2.1956 -2.1940 3.9460 3.9460 4.3150 4.3196 4.3221 4.3221 4.6604 4.6604 4.6757 4.6872 4.7851 4.7851 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.5000 ( 8328 PWs) bands (ev): -17.2951 -17.2949 -17.2791 -17.2784 -17.2700 -17.2693 -17.2676 -17.2675 -8.6563 -8.6554 -8.5956 -8.5889 -8.4863 -8.4802 -8.2915 -8.2911 -8.1264 -8.1254 -7.8906 -7.8857 -7.4165 -7.4090 -7.3708 -7.3688 -7.3262 -7.3105 -7.2756 -7.2735 -7.1585 -7.1552 -6.3818 -6.3682 -4.9617 -4.9548 -4.9074 -4.8780 -4.3281 -4.3174 -3.6441 -3.6406 -3.6028 -3.6024 -3.4109 -3.4031 -3.2448 -3.2401 -3.1603 -3.1558 -3.1502 -3.1313 -3.1230 -3.1164 -3.0685 -3.0614 -2.3881 -2.3881 -2.2152 -2.2140 -2.1336 -2.1251 4.0390 4.0508 4.3442 4.3461 4.3958 4.4017 4.6126 4.6236 4.7442 4.7522 4.9208 4.9321 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000-0.5000 ( 8272 PWs) bands (ev): -17.2936 -17.2936 -17.2738 -17.2738 -17.2719 -17.2719 -17.2713 -17.2713 -8.6462 -8.6462 -8.6407 -8.6407 -8.4145 -8.4145 -8.2995 -8.2995 -8.1169 -8.1169 -7.8765 -7.8765 -7.4577 -7.4577 -7.3786 -7.3786 -7.3588 -7.3588 -7.2629 -7.2629 -7.2204 -7.2204 -6.1741 -6.1741 -4.9693 -4.9693 -4.9359 -4.9359 -4.5464 -4.5464 -3.5646 -3.5646 -3.5492 -3.5492 -3.3644 -3.3644 -3.1793 -3.1793 -3.1729 -3.1729 -3.1202 -3.1202 -3.1017 -3.1017 -3.0296 -3.0296 -2.4386 -2.4386 -2.2250 -2.2250 -2.2070 -2.2070 4.1785 4.1785 4.3535 4.3535 4.3596 4.3596 4.6057 4.6057 4.9027 4.9027 4.9251 4.9251 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 8240 PWs) bands (ev): -17.2952 -17.2952 -17.2726 -17.2726 -17.2711 -17.2711 -17.2711 -17.2711 -8.6628 -8.6628 -8.6628 -8.6628 -8.3655 -8.3655 -8.1873 -8.1873 -8.1873 -8.1873 -7.7417 -7.7417 -7.7377 -7.7377 -7.3894 -7.3894 -7.3894 -7.3894 -7.2422 -7.2422 -7.2422 -7.2422 -5.6860 -5.6860 -5.0517 -5.0517 -5.0517 -5.0517 -4.9919 -4.9919 -3.3788 -3.3788 -3.3788 -3.3788 -3.3530 -3.3530 -3.1437 -3.1437 -3.1366 -3.1366 -3.1366 -3.1366 -3.0127 -3.0127 -3.0127 -3.0127 -2.4063 -2.4063 -2.3694 -2.3694 -2.3694 -2.3694 4.3343 4.3343 4.3465 4.3465 4.3465 4.3465 4.6549 4.6549 4.8295 4.8295 4.8295 4.8295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -0.5693 ev ! total energy = -331.98615973 Ry Harris-Foulkes estimate = -331.98615860 Ry estimated scf accuracy < 3.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -246.47807616 Ry hartree contribution = 149.50741473 Ry xc contribution = -86.41407888 Ry ewald contribution = -148.60141942 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file CdxCNx2.save init_run : 6.84s CPU 26.00s WALL ( 1 calls) electrons : 106.03s CPU 110.39s WALL ( 1 calls) Called by init_run: wfcinit : 2.59s CPU 5.82s WALL ( 1 calls) potinit : 0.78s CPU 3.06s WALL ( 1 calls) Called by electrons: c_bands : 77.17s CPU 78.43s WALL ( 12 calls) sum_band : 16.63s CPU 17.34s WALL ( 12 calls) v_of_rho : 0.75s CPU 2.00s WALL ( 13 calls) v_h : 0.05s CPU 0.06s WALL ( 13 calls) v_xc : 0.69s CPU 1.35s WALL ( 13 calls) newd : 10.91s CPU 11.26s WALL ( 13 calls) mix_rho : 1.01s CPU 1.91s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.13s CPU 0.17s WALL ( 250 calls) cegterg : 75.21s CPU 76.19s WALL ( 120 calls) Called by sum_band: sum_band:bec : 0.57s CPU 0.60s WALL ( 120 calls) addusdens : 5.04s CPU 5.04s WALL ( 12 calls) Called by *egterg: h_psi : 43.89s CPU 45.83s WALL ( 592 calls) s_psi : 3.34s CPU 3.46s WALL ( 592 calls) g_psi : 0.07s CPU 0.07s WALL ( 462 calls) cdiaghg : 18.63s CPU 20.43s WALL ( 582 calls) cegterg:over : 4.91s CPU 4.76s WALL ( 462 calls) cegterg:upda : 1.48s CPU 1.62s WALL ( 462 calls) cegterg:last : 0.66s CPU 0.69s WALL ( 120 calls) Called by h_psi: h_psi:vloc : 36.45s CPU 37.13s WALL ( 592 calls) h_psi:vnl : 7.36s CPU 8.59s WALL ( 592 calls) add_vuspsi : 2.71s CPU 2.99s WALL ( 592 calls) General routines calbec : 6.36s CPU 6.96s WALL ( 712 calls) fft : 1.65s CPU 3.51s WALL ( 387 calls) ffts : 0.10s CPU 0.18s WALL ( 100 calls) fftw : 39.40s CPU 39.95s WALL ( 112136 calls) interpolate : 0.46s CPU 0.57s WALL ( 100 calls) Parallel routines fft_scatter : 24.92s CPU 24.89s WALL ( 112623 calls) PWSCF : 1m59.65s CPU 3m13.47s WALL This run was terminated on: 18: 4:13 29Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=