Program PWSCF v.5.1.1 starts on 29Nov2015 at 16:52:29 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) = 11.1498 a.u. unit-cell volume = 1386.1068 (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)= 11.149761 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 67.0 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 = 2.6 total cpu time spent up to now is 76.6 secs total energy = -428.00173170 Ry Harris-Foulkes estimate = -428.61809840 Ry estimated scf accuracy < 1.58028019 Ry iteration # 2 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.63E-03, avg # of iterations = 2.0 total cpu time spent up to now is 82.3 secs total energy = -427.99113676 Ry Harris-Foulkes estimate = -428.14105612 Ry estimated scf accuracy < 0.34580479 Ry iteration # 3 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.76E-04, avg # of iterations = 2.2 total cpu time spent up to now is 87.1 secs total energy = -428.02195540 Ry Harris-Foulkes estimate = -428.04077202 Ry estimated scf accuracy < 0.05883232 Ry iteration # 4 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.81E-05, avg # of iterations = 2.0 total cpu time spent up to now is 91.3 secs total energy = -428.02483191 Ry Harris-Foulkes estimate = -428.02793825 Ry estimated scf accuracy < 0.01123282 Ry iteration # 5 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.87E-05, avg # of iterations = 2.8 total cpu time spent up to now is 95.7 secs total energy = -428.02522494 Ry Harris-Foulkes estimate = -428.02553543 Ry estimated scf accuracy < 0.00133092 Ry iteration # 6 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.22E-06, avg # of iterations = 5.2 total cpu time spent up to now is 101.6 secs total energy = -428.02532758 Ry Harris-Foulkes estimate = -428.02537953 Ry estimated scf accuracy < 0.00013932 Ry iteration # 7 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.32E-07, avg # of iterations = 3.0 total cpu time spent up to now is 106.6 secs total energy = -428.02535068 Ry Harris-Foulkes estimate = -428.02536213 Ry estimated scf accuracy < 0.00003412 Ry iteration # 8 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.69E-08, avg # of iterations = 3.9 total cpu time spent up to now is 112.7 secs total energy = -428.02535405 Ry Harris-Foulkes estimate = -428.02536615 Ry estimated scf accuracy < 0.00003289 Ry iteration # 9 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.48E-08, avg # of iterations = 2.6 total cpu time spent up to now is 117.2 secs total energy = -428.02535984 Ry Harris-Foulkes estimate = -428.02535963 Ry estimated scf accuracy < 0.00000027 Ry iteration # 10 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.56E-10, avg # of iterations = 3.9 total cpu time spent up to now is 123.7 secs total energy = -428.02536009 Ry Harris-Foulkes estimate = -428.02536012 Ry estimated scf accuracy < 0.00000041 Ry iteration # 11 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.56E-10, avg # of iterations = 3.0 total cpu time spent up to now is 128.8 secs total energy = -428.02536021 Ry Harris-Foulkes estimate = -428.02536016 Ry estimated scf accuracy < 0.00000004 Ry iteration # 12 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.53E-11, avg # of iterations = 3.0 total cpu time spent up to now is 134.0 secs total energy = -428.02536025 Ry Harris-Foulkes estimate = -428.02536023 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.61E-11, avg # of iterations = 2.0 total cpu time spent up to now is 138.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7075 PWs) bands (ev): -17.3976 -17.3976 -17.2802 -17.2802 -17.2796 -17.2796 -17.2796 -17.2796 -8.1435 -8.1435 -7.3468 -7.3468 -7.3468 -7.3468 -7.2687 -7.2687 -6.5099 -6.5099 -6.5099 -6.5099 -6.3506 -6.3506 -6.3309 -6.3309 -5.9281 -5.9281 -5.9281 -5.9281 -5.6135 -5.6135 -5.6135 -5.6135 -4.5774 -4.5774 -4.5774 -4.5774 -4.4959 -4.4959 -3.3134 -3.3134 -3.3134 -3.3134 -3.1195 -3.1195 -3.1123 -3.1123 -3.1123 -3.1123 -3.0266 -3.0266 -3.0266 -3.0266 -3.0118 -3.0118 -2.3603 -2.3603 -2.3603 -2.3603 -2.3503 -2.3503 4.0474 4.0474 4.0490 4.0490 4.0490 4.0490 4.7985 4.7985 4.7985 4.7985 5.3162 5.3162 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): -17.3821 -17.3821 -17.2954 -17.2954 -17.2798 -17.2798 -17.2795 -17.2795 -8.0475 -8.0475 -7.4744 -7.4744 -7.3397 -7.3397 -7.2989 -7.2989 -6.5215 -6.5215 -6.4999 -6.4999 -6.3766 -6.3766 -6.3184 -6.3184 -5.9035 -5.9035 -5.9014 -5.9014 -5.6329 -5.6329 -5.6289 -5.6289 -4.5193 -4.5193 -4.4823 -4.4823 -4.3868 -4.3868 -3.5186 -3.5186 -3.3383 -3.3383 -3.3329 -3.3329 -3.2881 -3.2881 -3.1486 -3.1486 -3.0316 -3.0316 -3.0285 -3.0285 -2.9791 -2.9791 -2.3174 -2.3174 -2.1524 -2.1524 -2.1458 -2.1458 4.1233 4.1233 4.1261 4.1261 4.1725 4.1725 4.7344 4.7344 4.9194 4.9194 5.9721 5.9744 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): -17.3557 -17.3557 -17.3219 -17.3219 -17.2796 -17.2796 -17.2794 -17.2794 -7.8327 -7.8327 -7.7358 -7.7358 -7.3251 -7.3251 -7.3180 -7.3180 -6.5304 -6.5304 -6.4869 -6.4869 -6.3985 -6.3985 -6.3135 -6.3135 -5.8759 -5.8759 -5.8725 -5.8725 -5.6538 -5.6538 -5.6504 -5.6504 -4.4496 -4.4496 -4.4128 -4.4128 -4.1670 -4.1670 -3.7742 -3.7742 -3.5171 -3.5171 -3.5093 -3.5093 -3.2259 -3.2259 -3.2193 -3.2193 -3.0400 -3.0400 -3.0377 -3.0377 -2.9560 -2.9560 -2.2895 -2.2895 -1.9949 -1.9949 -1.9908 -1.9908 4.2189 4.2189 4.2223 4.2223 4.4206 4.4206 4.5481 4.5481 5.0857 5.0857 5.7099 5.7112 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): -17.3693 -17.3693 -17.2982 -17.2980 -17.2877 -17.2877 -17.2815 -17.2813 -7.9795 -7.9785 -7.5724 -7.5685 -7.3408 -7.3403 -7.3028 -7.2955 -6.5330 -6.5189 -6.5087 -6.4817 -6.3986 -6.3718 -6.3581 -6.2857 -5.8932 -5.8928 -5.8812 -5.8805 -5.6435 -5.6417 -5.6361 -5.6303 -4.4862 -4.4777 -4.4683 -4.4191 -4.3074 -4.2774 -3.6590 -3.6562 -3.5492 -3.5437 -3.4410 -3.4389 -3.2087 -3.1972 -3.0980 -3.0923 -3.0693 -3.0686 -3.0460 -3.0420 -2.9251 -2.9201 -2.2753 -2.2630 -2.1284 -2.1283 -2.0457 -2.0443 4.1029 4.1095 4.2120 4.2129 4.4420 4.4432 4.7827 4.7844 4.9077 4.9147 5.6091 5.6098 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): -17.3485 -17.3485 -17.3161 -17.3158 -17.2865 -17.2864 -17.2853 -17.2850 -7.8404 -7.8320 -7.7469 -7.7357 -7.3336 -7.3301 -7.3132 -7.3025 -6.5428 -6.5249 -6.5050 -6.4592 -6.4091 -6.3945 -6.3647 -6.2809 -5.8798 -5.8690 -5.8670 -5.8609 -5.6586 -5.6461 -5.6460 -5.6363 -4.4429 -4.4299 -4.4170 -4.3810 -4.1612 -4.1342 -3.8481 -3.8427 -3.6923 -3.6902 -3.5393 -3.5365 -3.1676 -3.1617 -3.1537 -3.1494 -3.0038 -3.0019 -2.9816 -2.9725 -2.9418 -2.9365 -2.3372 -2.3227 -1.9998 -1.9958 -1.9884 -1.9860 4.2618 4.2686 4.2719 4.2816 4.5866 4.5893 4.8203 4.8283 4.9127 4.9248 5.4486 5.4572 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): -17.3391 -17.3391 -17.3052 -17.3052 -17.2957 -17.2957 -17.2954 -17.2954 -7.8398 -7.8398 -7.7470 -7.7470 -7.3218 -7.3218 -7.3147 -7.3147 -6.5370 -6.5370 -6.4880 -6.4880 -6.4059 -6.4059 -6.3230 -6.3230 -5.8702 -5.8702 -5.8547 -5.8547 -5.6521 -5.6521 -5.6295 -5.6295 -4.4324 -4.4324 -4.3958 -4.3958 -4.0423 -4.0423 -3.9113 -3.9113 -3.9050 -3.9050 -3.5669 -3.5669 -3.0542 -3.0542 -3.0531 -3.0531 -3.0228 -3.0228 -2.9431 -2.9431 -2.9340 -2.9340 -2.4145 -2.4145 -1.9812 -1.9812 -1.9765 -1.9765 4.4080 4.4080 4.4736 4.4736 4.6249 4.6249 4.6258 4.6258 5.2322 5.2323 5.4510 5.4545 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): -17.3599 -17.3599 -17.3009 -17.3009 -17.2878 -17.2878 -17.2873 -17.2873 -7.9934 -7.9934 -7.5627 -7.5627 -7.3441 -7.3438 -7.2943 -7.2943 -6.5155 -6.5152 -6.5086 -6.5086 -6.3970 -6.3970 -6.2988 -6.2988 -5.8906 -5.8870 -5.8730 -5.8730 -5.6429 -5.6388 -5.6320 -5.6320 -4.5558 -4.5495 -4.5223 -4.5223 -4.1724 -4.1724 -3.6957 -3.6957 -3.5589 -3.5480 -3.5420 -3.5420 -3.0915 -3.0848 -3.0848 -3.0739 -3.0518 -3.0518 -3.0132 -2.9906 -2.9812 -2.9812 -2.1605 -2.1605 -2.1357 -2.1357 -2.1347 -2.1338 4.1089 4.1089 4.4783 4.4822 4.4865 4.4865 4.8476 4.8476 4.8557 4.8626 5.6060 5.6075 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): -17.3464 -17.3463 -17.3104 -17.3101 -17.2914 -17.2911 -17.2874 -17.2873 -8.0075 -8.0066 -7.5584 -7.5544 -7.3392 -7.3382 -7.3011 -7.2938 -6.5325 -6.5197 -6.5090 -6.4860 -6.4006 -6.3761 -6.3344 -6.2693 -5.8836 -5.8735 -5.8690 -5.8643 -5.6472 -5.6344 -5.6318 -5.6292 -4.5995 -4.5885 -4.5328 -4.5038 -4.2457 -4.2234 -3.7104 -3.6927 -3.6605 -3.6566 -3.4132 -3.4046 -3.1396 -3.1325 -3.0650 -3.0585 -3.0152 -3.0079 -2.9726 -2.9721 -2.9508 -2.9335 -2.2854 -2.2722 -2.1426 -2.1418 -2.0444 -2.0418 4.2501 4.2562 4.5297 4.5302 4.5729 4.5769 4.7977 4.8044 4.9672 4.9725 5.4401 5.4422 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): -17.3438 -17.3438 -17.2997 -17.2997 -17.2955 -17.2955 -17.2952 -17.2952 -8.0897 -8.0897 -7.4636 -7.4636 -7.3352 -7.3352 -7.2946 -7.2946 -6.5251 -6.5251 -6.5032 -6.5032 -6.3706 -6.3706 -6.2871 -6.2871 -5.8792 -5.8792 -5.8690 -5.8690 -5.6313 -5.6313 -5.6165 -5.6165 -4.6441 -4.6441 -4.6104 -4.6104 -4.4522 -4.4522 -3.5750 -3.5750 -3.5646 -3.5646 -3.3210 -3.3210 -3.0427 -3.0427 -3.0348 -3.0348 -2.9972 -2.9972 -2.9735 -2.9735 -2.9055 -2.9055 -2.3943 -2.3943 -2.1480 -2.1480 -2.1417 -2.1417 4.4425 4.4425 4.5703 4.5703 4.5734 4.5734 4.6931 4.6931 5.0184 5.0184 5.7509 5.7528 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): -17.3475 -17.3475 -17.2956 -17.2956 -17.2950 -17.2950 -17.2950 -17.2950 -8.2007 -8.2007 -7.3412 -7.3412 -7.3412 -7.3412 -7.2636 -7.2636 -6.5154 -6.5154 -6.5154 -6.5154 -6.3380 -6.3380 -6.2219 -6.2219 -5.8862 -5.8862 -5.8862 -5.8862 -5.6068 -5.6068 -5.6068 -5.6068 -4.7745 -4.7745 -4.7745 -4.7745 -4.7142 -4.7142 -3.2922 -3.2922 -3.2922 -3.2922 -3.2522 -3.2522 -2.9934 -2.9934 -2.9861 -2.9861 -2.9861 -2.9861 -2.8940 -2.8940 -2.8940 -2.8940 -2.3859 -2.3859 -2.3859 -2.3859 -2.3749 -2.3749 4.5346 4.5346 4.5408 4.5408 4.5408 4.5408 4.8839 4.8839 4.8839 4.8839 6.1220 6.1246 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 0.2577 ev ! total energy = -428.02536029 Ry Harris-Foulkes estimate = -428.02536026 Ry estimated scf accuracy < 9.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -340.58053277 Ry hartree contribution = 207.83906432 Ry xc contribution = -135.11610299 Ry ewald contribution = -160.16778884 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file ZnxCNx2.save init_run : 5.54s CPU 20.88s WALL ( 1 calls) electrons : 65.56s CPU 71.48s WALL ( 1 calls) Called by init_run: wfcinit : 1.79s CPU 2.92s WALL ( 1 calls) potinit : 0.49s CPU 2.70s WALL ( 1 calls) Called by electrons: c_bands : 51.73s CPU 54.32s WALL ( 13 calls) sum_band : 8.93s CPU 9.92s WALL ( 13 calls) v_of_rho : 0.34s CPU 1.57s WALL ( 14 calls) v_h : 0.03s CPU 0.09s WALL ( 14 calls) v_xc : 0.30s CPU 0.94s WALL ( 14 calls) newd : 4.23s CPU 4.87s WALL ( 14 calls) mix_rho : 0.49s CPU 1.57s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.17s WALL ( 270 calls) cegterg : 49.77s CPU 52.21s WALL ( 130 calls) Called by sum_band: sum_band:bec : 0.61s CPU 0.65s WALL ( 130 calls) addusdens : 1.78s CPU 1.81s WALL ( 13 calls) Called by *egterg: h_psi : 24.91s CPU 25.89s WALL ( 522 calls) s_psi : 3.13s CPU 3.23s WALL ( 522 calls) g_psi : 0.07s CPU 0.06s WALL ( 382 calls) cdiaghg : 13.09s CPU 14.32s WALL ( 512 calls) cegterg:over : 4.32s CPU 4.24s WALL ( 382 calls) cegterg:upda : 1.13s CPU 1.39s WALL ( 382 calls) cegterg:last : 0.59s CPU 0.63s WALL ( 130 calls) Called by h_psi: h_psi:vloc : 18.12s CPU 18.47s WALL ( 522 calls) h_psi:vnl : 6.73s CPU 7.33s WALL ( 522 calls) add_vuspsi : 2.50s CPU 2.67s WALL ( 522 calls) General routines calbec : 5.87s CPU 6.19s WALL ( 652 calls) fft : 0.80s CPU 2.36s WALL ( 418 calls) ffts : 0.04s CPU 0.21s WALL ( 108 calls) fftw : 20.26s CPU 20.52s WALL ( 114912 calls) interpolate : 0.24s CPU 0.42s WALL ( 108 calls) Parallel routines fft_scatter : 14.47s CPU 14.67s WALL ( 115438 calls) PWSCF : 1m20.48s CPU 2m25.87s WALL This run was terminated on: 16:54:52 29Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=