Program PWSCF v.5.1.1 starts on 30Oct2015 at 21:54:12 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 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 143 40 11 8920 1322 203 Max 145 41 12 8925 1342 206 Sum 6869 1933 553 428297 63989 9795 bravais-lattice index = 14 lattice parameter (alat) = 11.6218 a.u. unit-cell volume = 1569.7188 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 45.0000 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)= 11.621815 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 Se read from file: /home/autes/Pseudo/Se_MT_PBE.UPF MD5 check sum: 8b5aa0a73ac3f20b8f2ba32420215307 Pseudo is Norm-conserving, Zval = 6.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Using radial grid of 1211 points, 3 beta functions with: l(1) = 0 l(2) = 1 l(3) = 1 PseudoPot. # 3 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 atomic species valence mass pseudopotential Cd 12.00 112.41100 Cd( 1.00) Se 6.00 78.96000 Se( 1.00) Zn 12.00 65.40900 Zn( 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: 428297 G-vectors FFT dimensions: ( 96, 96, 96) Smooth grid: 63989 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.45 Mb ( 340, 86) NL pseudopotentials 0.43 Mb ( 170, 164) Each V/rho on FFT grid 0.28 Mb ( 18432) Each G-vector array 0.07 Mb ( 8923) G-vector shells 0.01 Mb ( 1516) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.78 Mb ( 340, 344) Each subspace H/S matrix 1.81 Mb ( 344, 344) Each matrix 0.43 Mb ( 164, 2, 86) Arrays for rho mixing 2.25 Mb ( 18432, 8) Initial potential from superposition of free atoms starting charge 71.98469, renormalised to 72.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 63.4 secs per-process dynamical memory: 66.9 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.83E-04, avg # of iterations = 4.0 total cpu time spent up to now is 86.2 secs total energy = -525.40556942 Ry Harris-Foulkes estimate = -525.46886891 Ry estimated scf accuracy < 0.20666838 Ry iteration # 2 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.87E-04, avg # of iterations = 1.0 total cpu time spent up to now is 94.0 secs total energy = -525.39744125 Ry Harris-Foulkes estimate = -525.41675857 Ry estimated scf accuracy < 0.05705347 Ry iteration # 3 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.92E-05, avg # of iterations = 4.4 total cpu time spent up to now is 106.3 secs total energy = -525.41053581 Ry Harris-Foulkes estimate = -525.41213157 Ry estimated scf accuracy < 0.00598363 Ry iteration # 4 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.31E-06, avg # of iterations = 8.6 total cpu time spent up to now is 122.8 secs total energy = -525.41177101 Ry Harris-Foulkes estimate = -525.41179575 Ry estimated scf accuracy < 0.00221282 Ry iteration # 5 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.07E-06, avg # of iterations = 1.7 total cpu time spent up to now is 130.4 secs total energy = -525.41193230 Ry Harris-Foulkes estimate = -525.41187777 Ry estimated scf accuracy < 0.00021133 Ry iteration # 6 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.94E-07, avg # of iterations = 4.4 total cpu time spent up to now is 142.4 secs total energy = -525.41198249 Ry Harris-Foulkes estimate = -525.41201389 Ry estimated scf accuracy < 0.00010078 Ry iteration # 7 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.40E-07, avg # of iterations = 1.6 total cpu time spent up to now is 149.9 secs total energy = -525.41199077 Ry Harris-Foulkes estimate = -525.41199068 Ry estimated scf accuracy < 0.00001718 Ry iteration # 8 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.39E-08, avg # of iterations = 3.6 total cpu time spent up to now is 160.7 secs total energy = -525.41199732 Ry Harris-Foulkes estimate = -525.41199529 Ry estimated scf accuracy < 0.00000209 Ry iteration # 9 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.90E-09, avg # of iterations = 3.7 total cpu time spent up to now is 172.4 secs total energy = -525.41199910 Ry Harris-Foulkes estimate = -525.41199811 Ry estimated scf accuracy < 0.00000063 Ry iteration # 10 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.70E-10, avg # of iterations = 2.9 total cpu time spent up to now is 181.7 secs total energy = -525.41199983 Ry Harris-Foulkes estimate = -525.41199925 Ry estimated scf accuracy < 0.00000025 Ry iteration # 11 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.46E-10, avg # of iterations = 2.1 total cpu time spent up to now is 189.8 secs total energy = -525.41200012 Ry Harris-Foulkes estimate = -525.41199986 Ry estimated scf accuracy < 0.00000012 Ry iteration # 12 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.66E-10, avg # of iterations = 3.0 total cpu time spent up to now is 198.8 secs total energy = -525.41200029 Ry Harris-Foulkes estimate = -525.41200014 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.21E-11, avg # of iterations = 2.6 total cpu time spent up to now is 207.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8025 PWs) bands (ev): -7.8780 -7.8780 -7.3980 -7.3980 -7.3965 -7.3965 -7.3965 -7.3965 -3.6073 -3.6073 -3.6073 -3.6073 -3.5482 -3.5482 -3.4240 -3.4240 -3.4240 -3.4240 -3.3122 -3.3122 -3.0181 -3.0181 -2.9002 -2.9002 -2.8808 -2.8808 -2.8808 -2.8808 -2.8148 -2.8148 -2.8148 -2.8148 -2.6201 -2.6201 -2.6085 -2.6085 -2.6085 -2.6085 -1.7068 -1.7068 -1.7068 -1.7068 -1.3673 -1.3673 -1.3620 -1.3620 -1.3620 -1.3620 0.4968 0.4968 0.5381 0.5381 0.5381 0.5381 2.6610 2.6610 2.6610 2.6610 2.6946 2.6946 2.8169 2.8169 2.8169 2.8169 2.8174 2.8174 4.1778 4.1778 4.5442 4.5442 4.5442 4.5442 4.9692 4.9692 7.6647 7.6647 7.6647 7.6647 7.6881 7.6881 7.6960 7.6960 8.1772 8.1772 8.1772 8.1772 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 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 0.0000 0.0000 k = 0.0000 0.0000 0.2500 ( 8017 PWs) bands (ev): -7.8091 -7.8091 -7.4683 -7.4683 -7.3981 -7.3981 -7.3963 -7.3963 -3.6055 -3.6055 -3.5787 -3.5787 -3.5461 -3.5461 -3.4715 -3.4715 -3.4295 -3.4295 -3.3027 -3.3027 -3.0065 -3.0065 -2.8986 -2.8986 -2.8962 -2.8962 -2.8498 -2.8498 -2.8390 -2.8390 -2.8162 -2.8162 -2.6829 -2.6829 -2.6232 -2.6232 -2.5710 -2.5710 -1.7167 -1.7167 -1.7008 -1.7008 -1.3833 -1.3833 -1.3590 -1.3590 -1.3535 -1.3535 0.5303 0.5303 0.6143 0.6143 0.9377 0.9377 2.4443 2.4443 2.5526 2.5526 2.6079 2.6079 2.6445 2.6445 2.8766 2.8766 3.0223 3.0223 3.1759 3.1759 4.0196 4.0196 4.2224 4.2224 6.3133 6.3133 7.8948 7.8948 7.9491 7.9491 8.3529 8.3529 8.3927 8.3927 8.4846 8.4846 8.7279 8.7279 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 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 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 7960 PWs) bands (ev): -7.6501 -7.6501 -7.6299 -7.6299 -7.3985 -7.3985 -7.3962 -7.3962 -3.5917 -3.5917 -3.5578 -3.5578 -3.5097 -3.5097 -3.4998 -3.4998 -3.4965 -3.4965 -3.2911 -3.2911 -2.9669 -2.9669 -2.9356 -2.9356 -2.8923 -2.8923 -2.8637 -2.8637 -2.8366 -2.8366 -2.7762 -2.7762 -2.7745 -2.7745 -2.6194 -2.6194 -2.5461 -2.5461 -1.7229 -1.7229 -1.6960 -1.6960 -1.3910 -1.3910 -1.3530 -1.3530 -1.3502 -1.3502 0.5652 0.5652 0.6942 0.6942 1.9056 1.9056 1.9217 1.9217 2.2474 2.2474 2.4186 2.4186 2.4463 2.4463 2.4619 2.4619 3.3673 3.3673 3.4252 3.4252 3.5407 3.5407 3.6122 3.6122 7.4977 7.4977 7.7380 7.7380 8.5262 8.5262 8.6319 8.6319 9.0840 9.0840 9.4418 9.4418 9.6757 9.6757 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 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 0.0000 0.0000 k = 0.0000 0.2500 0.2500 ( 7980 PWs) bands (ev): -7.7496 -7.7494 -7.4613 -7.4607 -7.4545 -7.4534 -7.4081 -7.4061 -3.6150 -3.5778 -3.5743 -3.5639 -3.5497 -3.5315 -3.5068 -3.4710 -3.4662 -3.3958 -3.3197 -3.2963 -3.0039 -2.9873 -2.9093 -2.9081 -2.8940 -2.8862 -2.8553 -2.8465 -2.8398 -2.8244 -2.8181 -2.8067 -2.6868 -2.6838 -2.6428 -2.6414 -2.6199 -2.5528 -1.7211 -1.7134 -1.7123 -1.6976 -1.3957 -1.3725 -1.3710 -1.3645 -1.3502 -1.3496 0.5423 0.6474 0.8089 0.8145 0.8728 0.8877 2.0551 2.1519 2.4523 2.4735 2.5603 2.5912 2.6901 2.7062 2.9387 2.9656 3.0280 3.0338 3.0567 3.0588 3.7388 3.7843 4.2790 4.2913 6.6791 6.7076 7.9883 7.9962 8.3388 8.3797 8.5053 8.5337 8.6030 8.6227 8.7204 8.7735 9.4677 9.5592 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 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 0.0000 0.0000 k = 0.0000 0.2500-0.5000 ( 8008 PWs) bands (ev): -7.6138 -7.6130 -7.5946 -7.5942 -7.4344 -7.4336 -7.4297 -7.4294 -3.6044 -3.5778 -3.5663 -3.5647 -3.5331 -3.5318 -3.5045 -3.4823 -3.4541 -3.4402 -3.3168 -3.2967 -2.9845 -2.9476 -2.9466 -2.9292 -2.8888 -2.8888 -2.8583 -2.8493 -2.8293 -2.8233 -2.7759 -2.7759 -2.7523 -2.7426 -2.6621 -2.6475 -2.5927 -2.5499 -1.7283 -1.7168 -1.7075 -1.6990 -1.4025 -1.3772 -1.3663 -1.3627 -1.3514 -1.3483 0.6058 0.6315 0.7285 0.7593 1.4938 1.5187 1.5504 1.5739 2.1121 2.1186 2.2173 2.2395 3.0676 3.0800 3.0930 3.0937 3.1188 3.1262 3.1681 3.1808 3.6977 3.6983 3.7679 3.7750 7.5299 7.5892 7.8568 7.8991 8.5181 8.5377 8.8110 8.8152 9.2539 9.2666 9.3119 9.3632 9.9174 9.9339 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 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 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 8020 PWs) bands (ev): -7.5365 -7.5365 -7.5113 -7.5113 -7.5104 -7.5104 -7.5099 -7.5099 -3.5860 -3.5860 -3.5823 -3.5823 -3.5345 -3.5345 -3.4922 -3.4922 -3.3894 -3.3894 -3.3408 -3.3408 -2.9730 -2.9730 -2.9388 -2.9388 -2.8800 -2.8800 -2.8467 -2.8467 -2.7926 -2.7926 -2.7561 -2.7561 -2.7465 -2.7465 -2.6868 -2.6868 -2.6132 -2.6132 -1.7194 -1.7194 -1.7155 -1.7155 -1.3959 -1.3959 -1.3625 -1.3625 -1.3581 -1.3581 0.8920 0.8920 0.9552 0.9552 1.0066 1.0066 1.0527 1.0527 2.4460 2.4460 2.4694 2.4694 2.5755 2.5755 2.5905 2.5905 3.6949 3.6949 3.7079 3.7079 3.7410 3.7410 3.7732 3.7732 7.5824 7.5824 8.1279 8.1279 8.1988 8.1988 8.2173 8.2173 10.2675 10.2675 10.3203 10.3203 10.3763 10.3763 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 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 0.0000 0.0000 k = 0.2500 0.2500 0.2500 ( 8003 PWs) bands (ev): -7.6992 -7.6992 -7.4638 -7.4638 -7.4535 -7.4532 -7.4532 -7.4512 -3.6229 -3.5762 -3.5703 -3.5703 -3.5314 -3.5250 -3.5250 -3.4573 -3.4573 -3.4036 -3.3059 -3.3059 -2.9922 -2.9922 -2.9148 -2.9126 -2.9126 -2.8968 -2.8330 -2.8330 -2.8180 -2.8162 -2.8162 -2.8049 -2.7005 -2.7005 -2.6511 -2.6080 -2.5948 -2.5948 -1.7177 -1.7177 -1.7089 -1.6996 -1.3874 -1.3874 -1.3678 -1.3534 -1.3534 -1.3500 0.6163 0.6163 0.6536 0.7074 0.7074 0.7266 1.8585 1.8585 2.5151 2.5151 2.5546 2.6059 2.6059 2.6060 3.1853 3.1937 3.2053 3.2053 3.2520 3.2520 3.9426 3.9426 4.1700 4.1899 6.6136 6.6136 7.8183 7.8183 8.1426 8.1579 8.1579 8.1598 9.3685 9.3685 9.5647 9.6166 9.6166 9.6494 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 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 0.0000 0.0000 k = 0.2500 0.2500-0.5000 ( 8004 PWs) bands (ev): -7.5875 -7.5866 -7.5684 -7.5682 -7.4589 -7.4585 -7.4522 -7.4509 -3.6159 -3.5922 -3.5860 -3.5715 -3.5382 -3.5142 -3.4794 -3.4593 -3.4369 -3.4240 -3.3244 -3.2925 -2.9888 -2.9695 -2.9465 -2.9288 -2.9126 -2.8978 -2.8318 -2.8272 -2.8141 -2.8134 -2.7613 -2.7545 -2.7441 -2.7288 -2.6624 -2.6557 -2.5696 -2.5679 -1.7249 -1.7103 -1.7089 -1.6984 -1.3955 -1.3769 -1.3660 -1.3536 -1.3520 -1.3460 0.4603 0.4791 0.5417 0.5625 1.0551 1.0788 1.0980 1.1298 2.5190 2.5578 2.6118 2.6234 3.2878 3.3116 3.3324 3.3392 3.4290 3.4378 3.4638 3.4896 3.6343 3.6665 3.6972 3.7144 7.1085 7.1460 7.4793 7.5056 8.0511 8.0716 8.2916 8.3051 9.8479 9.8681 9.9236 9.9308 9.9452 9.9627 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 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 0.0000 0.0000 k = 0.2500-0.5000-0.5000 ( 7992 PWs) bands (ev): -7.5361 -7.5361 -7.5085 -7.5085 -7.5083 -7.5083 -7.5072 -7.5072 -3.6082 -3.6082 -3.5989 -3.5989 -3.5178 -3.5178 -3.4577 -3.4577 -3.3985 -3.3985 -3.3169 -3.3169 -2.9857 -2.9857 -2.9470 -2.9470 -2.9111 -2.9111 -2.8207 -2.8207 -2.7826 -2.7826 -2.7615 -2.7615 -2.6973 -2.6973 -2.6648 -2.6648 -2.5818 -2.5818 -1.7104 -1.7104 -1.7080 -1.7080 -1.3812 -1.3812 -1.3561 -1.3561 -1.3517 -1.3517 0.5166 0.5166 0.5750 0.5750 0.5976 0.5976 0.6193 0.6193 3.0560 3.0560 3.1278 3.1278 3.1697 3.1697 3.1868 3.1868 3.7132 3.7132 3.7336 3.7336 3.7630 3.7630 3.8019 3.8019 6.9252 6.9252 7.4967 7.4967 7.5216 7.5216 7.5349 7.5349 10.3086 10.3087 10.4076 10.4076 10.4446 10.4451 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 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 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 8024 PWs) bands (ev): -7.5356 -7.5356 -7.5063 -7.5063 -7.5051 -7.5051 -7.5051 -7.5051 -3.6170 -3.6170 -3.6170 -3.6170 -3.4830 -3.4830 -3.4830 -3.4830 -3.3470 -3.3470 -3.3258 -3.3258 -2.9999 -2.9999 -2.9399 -2.9399 -2.9399 -2.9399 -2.7897 -2.7897 -2.7774 -2.7774 -2.7774 -2.7774 -2.6449 -2.6449 -2.6449 -2.6449 -2.5522 -2.5522 -1.6998 -1.6998 -1.6998 -1.6998 -1.3639 -1.3639 -1.3461 -1.3461 -1.3461 -1.3461 0.2457 0.2457 0.3078 0.3078 0.3078 0.3078 0.3151 0.3151 3.5847 3.5847 3.6143 3.6143 3.6143 3.6143 3.6851 3.6851 3.8292 3.8292 3.8292 3.8292 3.9106 3.9106 3.9106 3.9106 6.2701 6.2701 6.8750 6.8750 6.8750 6.8750 6.8864 6.8864 10.6281 10.6281 10.6281 10.6282 10.6351 10.6352 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 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 0.0000 0.0000 the Fermi energy is 4.7614 ev ! total energy = -525.41200044 Ry Harris-Foulkes estimate = -525.41200029 Ry estimated scf accuracy < 4.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -240.00521071 Ry hartree contribution = 170.66212513 Ry xc contribution = -132.27991405 Ry ewald contribution = -323.78900080 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file ZnCd3Se4.save init_run : 7.42s CPU 21.75s WALL ( 1 calls) electrons : 139.52s CPU 145.00s WALL ( 1 calls) Called by init_run: wfcinit : 2.55s CPU 4.51s WALL ( 1 calls) potinit : 0.58s CPU 2.74s WALL ( 1 calls) Called by electrons: c_bands : 102.67s CPU 104.53s WALL ( 14 calls) sum_band : 21.84s CPU 22.73s WALL ( 14 calls) v_of_rho : 0.73s CPU 1.94s WALL ( 14 calls) v_h : 0.07s CPU 0.20s WALL ( 14 calls) v_xc : 0.64s CPU 1.27s WALL ( 14 calls) newd : 14.61s CPU 15.12s WALL ( 14 calls) mix_rho : 0.58s CPU 1.86s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.19s WALL ( 290 calls) cegterg : 99.79s CPU 101.43s WALL ( 140 calls) Called by sum_band: sum_band:bec : 0.91s CPU 0.97s WALL ( 140 calls) addusdens : 7.37s CPU 7.39s WALL ( 14 calls) Called by *egterg: h_psi : 52.48s CPU 53.83s WALL ( 618 calls) s_psi : 4.32s CPU 4.43s WALL ( 618 calls) g_psi : 0.10s CPU 0.24s WALL ( 468 calls) cdiaghg : 28.06s CPU 28.61s WALL ( 598 calls) cegterg:over : 7.33s CPU 7.22s WALL ( 468 calls) cegterg:upda : 2.18s CPU 2.30s WALL ( 468 calls) cegterg:last : 1.04s CPU 1.08s WALL ( 140 calls) Called by h_psi: h_psi:vloc : 43.39s CPU 43.94s WALL ( 618 calls) h_psi:vnl : 8.98s CPU 9.75s WALL ( 618 calls) add_vuspsi : 3.38s CPU 3.58s WALL ( 618 calls) General routines calbec : 7.64s CPU 8.05s WALL ( 758 calls) fft : 1.50s CPU 3.41s WALL ( 428 calls) ffts : 0.07s CPU 0.18s WALL ( 112 calls) fftw : 47.29s CPU 47.29s WALL ( 149284 calls) interpolate : 0.40s CPU 0.53s WALL ( 112 calls) Parallel routines fft_scatter : 28.65s CPU 28.16s WALL ( 149824 calls) PWSCF : 2m34.06s CPU 3m35.35s WALL This run was terminated on: 21:57:46 30Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=