Program PWSCF v.5.1.1 starts on 24Nov2015 at 19:41:50 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 Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 67 37 10 2885 1171 180 Max 68 38 11 2890 1187 185 Sum 3241 1781 509 138601 56619 8733 bravais-lattice index = 14 lattice parameter (alat) = 11.1494 a.u. unit-cell volume = 1385.9659 (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 = 45.0000 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)= 11.149383 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 Zn read from file: /home/autes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 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 1201 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. # 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 C 4.00 12.01070 C( 1.00) Zn 12.00 65.40900 Zn( 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: 138601 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 56619 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.34 Mb ( 312, 72) NL pseudopotentials 0.43 Mb ( 156, 180) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2890) G-vector shells 0.00 Mb ( 620) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.37 Mb ( 312, 288) Each subspace H/S matrix 1.27 Mb ( 288, 288) Each matrix 0.40 Mb ( 180, 2, 72) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 59.99297, renormalised to 60.00000 Starting wfc are 100 randomized atomic wfcs total cpu time spent up to now is 40.7 secs per-process dynamical memory: 51.0 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 48.7 secs total energy = -427.56121293 Ry Harris-Foulkes estimate = -428.64805360 Ry estimated scf accuracy < 2.70753363 Ry iteration # 2 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.51E-03, avg # of iterations = 2.0 total cpu time spent up to now is 54.3 secs total energy = -427.48806519 Ry Harris-Foulkes estimate = -427.76179835 Ry estimated scf accuracy < 0.52498397 Ry iteration # 3 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.75E-04, avg # of iterations = 4.6 total cpu time spent up to now is 60.9 secs total energy = -427.56853221 Ry Harris-Foulkes estimate = -427.57723069 Ry estimated scf accuracy < 0.03628524 Ry iteration # 4 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.05E-05, avg # of iterations = 4.2 total cpu time spent up to now is 65.8 secs total energy = -427.56527829 Ry Harris-Foulkes estimate = -427.56955980 Ry estimated scf accuracy < 0.01301171 Ry iteration # 5 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.17E-05, avg # of iterations = 3.0 total cpu time spent up to now is 70.2 secs total energy = -427.56607041 Ry Harris-Foulkes estimate = -427.56611822 Ry estimated scf accuracy < 0.00058375 Ry iteration # 6 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.73E-07, avg # of iterations = 6.9 total cpu time spent up to now is 77.3 secs total energy = -427.56611902 Ry Harris-Foulkes estimate = -427.56613708 Ry estimated scf accuracy < 0.00010413 Ry iteration # 7 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.74E-07, avg # of iterations = 2.3 total cpu time spent up to now is 81.5 secs total energy = -427.56612737 Ry Harris-Foulkes estimate = -427.56612868 Ry estimated scf accuracy < 0.00001421 Ry iteration # 8 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.37E-08, avg # of iterations = 2.0 total cpu time spent up to now is 86.0 secs total energy = -427.56612990 Ry Harris-Foulkes estimate = -427.56612905 Ry estimated scf accuracy < 0.00000025 Ry iteration # 9 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.21E-10, avg # of iterations = 3.3 total cpu time spent up to now is 91.7 secs total energy = -427.56613038 Ry Harris-Foulkes estimate = -427.56612998 Ry estimated scf accuracy < 0.00000007 Ry iteration # 10 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.18E-10, avg # of iterations = 2.1 total cpu time spent up to now is 96.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7075 PWs) bands (ev): -18.5578 -18.5578 -18.4777 -18.4777 -18.4773 -18.4773 -18.4773 -18.4773 -7.5231 -7.5231 -6.9343 -6.9343 -6.9343 -6.9343 -6.8423 -6.8423 -5.9209 -5.9209 -5.9209 -5.9209 -5.9014 -5.9014 -5.7854 -5.7854 -5.7854 -5.7854 -5.7267 -5.7267 -5.2374 -5.2374 -5.2374 -5.2374 -4.6306 -4.6306 -4.6306 -4.6306 -4.5942 -4.5942 -4.0366 -4.0366 -4.0299 -4.0299 -4.0299 -4.0299 -4.0165 -4.0165 -4.0165 -4.0165 -3.5271 -3.5271 -3.5271 -3.5271 -3.4754 -3.4754 -2.2639 -2.2639 -2.2639 -2.2639 -2.2507 -2.2507 4.7893 4.7893 4.7986 4.7986 4.7986 4.7986 5.4942 5.4942 5.8936 5.8936 5.8936 5.8936 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 ( 7056 PWs) bands (ev): -18.5482 -18.5482 -18.4871 -18.4871 -18.4774 -18.4774 -18.4772 -18.4772 -7.4711 -7.4711 -6.9903 -6.9903 -6.9322 -6.9322 -6.8625 -6.8625 -5.9522 -5.9522 -5.9204 -5.9204 -5.8948 -5.8948 -5.7806 -5.7806 -5.7471 -5.7471 -5.7086 -5.7086 -5.2755 -5.2755 -5.2678 -5.2678 -4.5676 -4.5676 -4.5589 -4.5589 -4.5446 -4.5446 -4.0937 -4.0937 -4.0677 -4.0677 -4.0623 -4.0623 -4.0318 -4.0318 -4.0157 -4.0157 -3.6160 -3.6160 -3.5920 -3.5920 -3.4556 -3.4556 -2.2894 -2.2894 -2.1721 -2.1721 -2.1632 -2.1632 4.8938 4.8938 4.8999 4.8999 4.9830 4.9830 5.7062 5.7062 5.8721 5.8721 6.0082 6.0082 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 ( 7032 PWs) bands (ev): -18.5334 -18.5334 -18.5017 -18.5017 -18.4773 -18.4773 -18.4771 -18.4771 -7.3985 -7.3985 -7.0772 -7.0772 -6.9300 -6.9300 -6.8720 -6.8720 -5.9702 -5.9702 -5.9103 -5.9103 -5.9064 -5.9064 -5.7764 -5.7764 -5.7112 -5.7112 -5.6829 -5.6829 -5.3186 -5.3186 -5.3017 -5.3017 -4.4889 -4.4889 -4.4772 -4.4772 -4.4602 -4.4602 -4.1963 -4.1963 -4.1206 -4.1206 -4.1132 -4.1132 -4.0323 -4.0323 -4.0145 -4.0145 -3.6948 -3.6948 -3.6739 -3.6739 -3.4059 -3.4059 -2.3224 -2.3224 -2.0892 -2.0892 -2.0807 -2.0807 5.0228 5.0228 5.0246 5.0246 5.3140 5.3140 5.5532 5.5532 6.1635 6.1636 6.2038 6.2038 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 ( 7063 PWs) bands (ev): -18.5400 -18.5400 -18.4876 -18.4875 -18.4836 -18.4836 -18.4786 -18.4784 -7.4409 -7.4404 -7.0425 -7.0141 -6.9320 -6.9312 -6.8887 -6.8474 -5.9802 -5.9429 -5.9266 -5.9247 -5.9068 -5.8868 -5.7969 -5.7641 -5.7325 -5.7221 -5.6940 -5.6886 -5.2948 -5.2864 -5.2753 -5.2739 -4.5916 -4.5913 -4.5450 -4.5307 -4.4874 -4.4823 -4.2297 -4.2196 -4.0930 -4.0904 -4.0808 -4.0679 -3.9858 -3.9820 -3.9228 -3.9220 -3.6966 -3.6842 -3.5530 -3.5423 -3.5297 -3.4927 -2.2765 -2.2627 -2.1763 -2.1746 -2.1245 -2.1161 4.9567 4.9576 5.0161 5.0180 5.2365 5.2366 5.8723 5.8733 5.9114 5.9118 5.9906 5.9954 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 ( 7074 PWs) bands (ev): -18.5279 -18.5279 -18.4982 -18.4980 -18.4826 -18.4826 -18.4808 -18.4806 -7.4038 -7.4020 -7.0929 -7.0608 -6.9306 -6.9273 -6.8975 -6.8471 -5.9970 -5.9520 -5.9219 -5.9194 -5.9170 -5.8891 -5.8145 -5.7609 -5.7084 -5.6911 -5.6767 -5.6657 -5.3195 -5.2943 -5.2911 -5.2827 -4.5787 -4.5747 -4.5681 -4.5556 -4.4088 -4.3949 -4.2419 -4.2149 -4.1908 -4.1886 -4.1037 -4.0927 -3.9379 -3.9344 -3.9162 -3.9150 -3.7060 -3.6897 -3.6596 -3.6331 -3.4642 -3.4276 -2.3263 -2.3106 -2.1065 -2.1057 -2.0983 -2.0943 5.1205 5.1269 5.1568 5.1691 5.4791 5.4827 5.7910 5.7963 5.9449 5.9544 6.1970 6.1979 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 ( 7120 PWs) bands (ev): -18.5206 -18.5206 -18.4898 -18.4898 -18.4896 -18.4896 -18.4889 -18.4889 -7.4074 -7.4074 -7.0801 -7.0801 -6.9276 -6.9276 -6.8697 -6.8697 -5.9839 -5.9839 -5.9223 -5.9223 -5.9088 -5.9088 -5.8038 -5.8038 -5.6763 -5.6763 -5.6605 -5.6605 -5.2980 -5.2980 -5.2579 -5.2579 -4.6508 -4.6508 -4.6456 -4.6456 -4.3132 -4.3132 -4.2765 -4.2765 -4.2602 -4.2602 -4.0859 -4.0859 -3.8177 -3.8177 -3.8130 -3.8130 -3.7040 -3.7040 -3.6819 -3.6819 -3.4816 -3.4816 -2.3230 -2.3230 -2.1182 -2.1182 -2.1085 -2.1085 5.2885 5.2886 5.4557 5.4557 5.5927 5.5927 5.5980 5.5980 6.2171 6.2172 6.2304 6.2304 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 ( 7097 PWs) bands (ev): -18.5335 -18.5335 -18.4888 -18.4888 -18.4836 -18.4836 -18.4833 -18.4833 -7.4519 -7.4519 -7.0255 -7.0255 -6.9320 -6.9318 -6.8647 -6.8647 -5.9530 -5.9530 -5.9299 -5.9294 -5.8981 -5.8981 -5.7556 -5.7556 -5.7353 -5.7270 -5.6836 -5.6836 -5.2902 -5.2828 -5.2753 -5.2753 -4.6366 -4.6335 -4.6335 -4.6218 -4.5701 -4.5701 -4.1370 -4.1262 -4.1262 -4.1250 -3.9797 -3.9797 -3.9058 -3.9058 -3.9018 -3.8870 -3.6997 -3.6997 -3.6009 -3.5903 -3.5389 -3.5389 -2.2208 -2.2208 -2.1803 -2.1789 -2.1720 -2.1720 4.9759 4.9759 5.3319 5.3319 5.3332 5.3340 5.8960 5.8960 5.9047 5.9099 6.0816 6.0816 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 ( 7072 PWs) bands (ev): -18.5244 -18.5243 -18.4956 -18.4954 -18.4857 -18.4855 -18.4834 -18.4833 -7.4629 -7.4625 -7.0344 -7.0060 -6.9306 -6.9290 -6.8869 -6.8456 -5.9621 -5.9413 -5.9278 -5.9266 -5.9105 -5.8661 -5.7937 -5.7365 -5.7172 -5.7019 -5.6819 -5.6669 -5.2978 -5.2837 -5.2762 -5.2619 -4.7231 -4.7165 -4.6915 -4.6869 -4.5817 -4.5694 -4.0895 -4.0890 -4.0854 -4.0823 -3.9635 -3.9456 -3.9444 -3.9166 -3.8846 -3.8666 -3.7007 -3.6815 -3.6007 -3.5911 -3.5457 -3.5050 -2.2921 -2.2783 -2.1776 -2.1769 -2.1395 -2.1297 5.1365 5.1392 5.4668 5.4685 5.4891 5.4913 5.8027 5.8077 6.0383 6.0384 6.2132 6.2153 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 ( 7080 PWs) bands (ev): -18.5200 -18.5200 -18.4898 -18.4898 -18.4894 -18.4894 -18.4891 -18.4891 -7.5090 -7.5090 -6.9823 -6.9823 -6.9284 -6.9284 -6.8582 -6.8582 -5.9421 -5.9421 -5.9266 -5.9266 -5.8568 -5.8568 -5.7777 -5.7777 -5.6917 -5.6917 -5.6768 -5.6768 -5.2688 -5.2688 -5.2360 -5.2360 -4.8296 -4.8296 -4.8215 -4.8215 -4.6568 -4.6568 -4.0599 -4.0599 -4.0521 -4.0521 -3.8910 -3.8910 -3.8581 -3.8581 -3.7530 -3.7530 -3.6748 -3.6748 -3.6458 -3.6458 -3.5284 -3.5284 -2.3030 -2.3030 -2.1986 -2.1986 -2.1878 -2.1878 5.3372 5.3372 5.5108 5.5108 5.5189 5.5189 5.7542 5.7542 6.2762 6.2762 6.2800 6.2800 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 ( 7088 PWs) bands (ev): -18.5194 -18.5194 -18.4897 -18.4897 -18.4893 -18.4893 -18.4893 -18.4893 -7.5788 -7.5788 -6.9292 -6.9292 -6.9292 -6.9292 -6.8376 -6.8376 -5.9279 -5.9279 -5.9279 -5.9279 -5.7361 -5.7361 -5.7221 -5.7221 -5.7189 -5.7189 -5.7189 -5.7189 -5.2149 -5.2149 -5.2149 -5.2149 -4.9431 -4.9431 -4.9431 -4.9431 -4.9246 -4.9246 -3.9316 -3.9316 -3.9240 -3.9240 -3.9240 -3.9240 -3.7354 -3.7354 -3.7354 -3.7354 -3.6122 -3.6122 -3.6122 -3.6122 -3.5603 -3.5603 -2.2897 -2.2897 -2.2897 -2.2897 -2.2727 -2.2727 5.4544 5.4544 5.4693 5.4693 5.4693 5.4693 6.1023 6.1023 6.1161 6.1161 6.1161 6.1161 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 0.0841 ev ! total energy = -427.56613077 Ry Harris-Foulkes estimate = -427.56613039 Ry estimated scf accuracy < 6.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -346.25134734 Ry hartree contribution = 210.95118109 Ry xc contribution = -136.17913982 Ry ewald contribution = -156.08682471 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file ZnxCNx2.save init_run : 9.47s CPU 20.93s WALL ( 1 calls) electrons : 51.73s CPU 55.82s WALL ( 1 calls) Called by init_run: wfcinit : 2.26s CPU 2.90s WALL ( 1 calls) potinit : 0.44s CPU 1.67s WALL ( 1 calls) Called by electrons: c_bands : 41.35s CPU 43.24s WALL ( 10 calls) sum_band : 6.72s CPU 7.00s WALL ( 10 calls) v_of_rho : 0.27s CPU 1.13s WALL ( 11 calls) v_h : 0.05s CPU 0.08s WALL ( 11 calls) v_xc : 0.21s CPU 0.79s WALL ( 11 calls) newd : 3.49s CPU 3.63s WALL ( 11 calls) mix_rho : 0.29s CPU 1.42s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.13s WALL ( 210 calls) cegterg : 39.83s CPU 41.56s WALL ( 100 calls) Called by sum_band: sum_band:bec : 0.46s CPU 0.51s WALL ( 100 calls) addusdens : 1.31s CPU 1.31s WALL ( 10 calls) Called by *egterg: h_psi : 19.84s CPU 20.33s WALL ( 444 calls) s_psi : 2.41s CPU 2.47s WALL ( 444 calls) g_psi : 0.06s CPU 0.12s WALL ( 334 calls) cdiaghg : 11.45s CPU 12.22s WALL ( 434 calls) cegterg:over : 3.47s CPU 3.38s WALL ( 334 calls) cegterg:upda : 0.88s CPU 0.98s WALL ( 334 calls) cegterg:last : 0.46s CPU 0.49s WALL ( 100 calls) Called by h_psi: h_psi:vloc : 13.98s CPU 14.26s WALL ( 444 calls) h_psi:vnl : 5.83s CPU 6.00s WALL ( 444 calls) add_vuspsi : 1.92s CPU 2.07s WALL ( 444 calls) General routines calbec : 5.16s CPU 5.14s WALL ( 544 calls) fft : 0.69s CPU 1.63s WALL ( 325 calls) ffts : 0.11s CPU 0.11s WALL ( 84 calls) fftw : 15.47s CPU 15.67s WALL ( 88908 calls) interpolate : 0.28s CPU 0.28s WALL ( 84 calls) Parallel routines fft_scatter : 11.04s CPU 11.27s WALL ( 89317 calls) PWSCF : 1m 8.05s CPU 1m52.06s WALL This run was terminated on: 19:43:41 24Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=