Program PWSCF v.5.1.1 starts on 31Oct2015 at 0:33:57 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 135 38 10 8163 1210 184 Max 136 39 11 8166 1225 193 Sum 6485 1829 517 391871 58365 9045 bravais-lattice index = 14 lattice parameter (alat) = 11.2817 a.u. unit-cell volume = 1435.8845 (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)= 11.281664 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: 391871 G-vectors FFT dimensions: ( 96, 96, 96) Smooth grid: 58365 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.41 Mb ( 312, 86) NL pseudopotentials 0.39 Mb ( 156, 164) Each V/rho on FFT grid 0.28 Mb ( 18432) Each G-vector array 0.06 Mb ( 8165) G-vector shells 0.01 Mb ( 1397) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.64 Mb ( 312, 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 71.98558, renormalised to 72.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 42.0 secs per-process dynamical memory: 65.0 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.52E-04, avg # of iterations = 3.5 total cpu time spent up to now is 61.1 secs total energy = -621.33703037 Ry Harris-Foulkes estimate = -621.39151274 Ry estimated scf accuracy < 0.18174097 Ry iteration # 2 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.52E-04, avg # of iterations = 1.0 total cpu time spent up to now is 68.5 secs total energy = -621.33803859 Ry Harris-Foulkes estimate = -621.34936893 Ry estimated scf accuracy < 0.04342397 Ry iteration # 3 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.03E-05, avg # of iterations = 6.8 total cpu time spent up to now is 81.1 secs total energy = -621.34585869 Ry Harris-Foulkes estimate = -621.34620357 Ry estimated scf accuracy < 0.00547482 Ry iteration # 4 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.60E-06, avg # of iterations = 3.8 total cpu time spent up to now is 89.7 secs total energy = -621.34653580 Ry Harris-Foulkes estimate = -621.34632581 Ry estimated scf accuracy < 0.00159208 Ry iteration # 5 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.21E-06, avg # of iterations = 2.9 total cpu time spent up to now is 97.6 secs total energy = -621.34663125 Ry Harris-Foulkes estimate = -621.34661741 Ry estimated scf accuracy < 0.00015658 Ry iteration # 6 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.17E-07, avg # of iterations = 3.5 total cpu time spent up to now is 107.0 secs total energy = -621.34666994 Ry Harris-Foulkes estimate = -621.34666541 Ry estimated scf accuracy < 0.00000820 Ry iteration # 7 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.14E-08, avg # of iterations = 2.4 total cpu time spent up to now is 115.9 secs total energy = -621.34667272 Ry Harris-Foulkes estimate = -621.34667155 Ry estimated scf accuracy < 0.00000329 Ry iteration # 8 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.57E-09, avg # of iterations = 3.8 total cpu time spent up to now is 127.4 secs total energy = -621.34667467 Ry Harris-Foulkes estimate = -621.34667397 Ry estimated scf accuracy < 0.00000145 Ry iteration # 9 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.02E-09, avg # of iterations = 2.1 total cpu time spent up to now is 135.6 secs total energy = -621.34667528 Ry Harris-Foulkes estimate = -621.34667487 Ry estimated scf accuracy < 0.00000015 Ry iteration # 10 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.06E-10, avg # of iterations = 3.1 total cpu time spent up to now is 148.7 secs total energy = -621.34667555 Ry Harris-Foulkes estimate = -621.34667535 Ry estimated scf accuracy < 0.00000009 Ry iteration # 11 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.24E-10, avg # of iterations = 2.4 total cpu time spent up to now is 157.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7249 PWs) bands (ev): -8.1596 -8.1596 -7.4757 -7.4757 -7.4757 -7.4757 -7.4732 -7.4732 -3.6172 -3.6172 -3.6172 -3.6172 -2.9818 -2.9818 -2.9668 -2.9668 -2.9668 -2.9668 -1.8811 -1.8811 -1.8811 -1.8811 -1.8571 -1.8571 -1.7713 -1.7713 -1.7713 -1.7713 -1.7166 -1.7166 -1.5735 -1.5735 -1.5430 -1.5430 -1.5105 -1.5105 -1.5105 -1.5105 -1.4461 -1.4461 -1.4461 -1.4461 -1.3486 -1.3486 -1.3486 -1.3486 -1.3458 -1.3458 0.1731 0.1731 0.1731 0.1731 0.2060 0.2060 2.4646 2.4646 2.5004 2.5004 2.5004 2.5004 2.6521 2.6521 2.6560 2.6560 2.6560 2.6560 4.1079 4.1079 4.4816 4.4816 4.4816 4.4816 5.1123 5.1123 7.5632 7.5632 7.5823 7.5823 7.5823 7.5823 7.6627 7.6627 7.6627 7.6628 8.1460 8.1460 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 ( 7328 PWs) bands (ev): -8.0669 -8.0669 -7.5828 -7.5828 -7.4749 -7.4749 -7.4737 -7.4737 -3.6315 -3.6315 -3.6116 -3.6116 -3.0006 -3.0006 -2.9673 -2.9673 -2.9560 -2.9560 -1.8872 -1.8872 -1.8755 -1.8755 -1.8398 -1.8398 -1.8027 -1.8027 -1.7903 -1.7903 -1.7012 -1.7012 -1.5859 -1.5859 -1.5349 -1.5349 -1.5268 -1.5268 -1.4819 -1.4819 -1.4663 -1.4663 -1.4437 -1.4437 -1.3905 -1.3905 -1.3445 -1.3445 -1.3190 -1.3190 0.1933 0.1933 0.2710 0.2710 0.6471 0.6471 2.2256 2.2256 2.3398 2.3398 2.4231 2.4231 2.4431 2.4431 2.7043 2.7043 2.8676 2.8676 3.0661 3.0661 3.9254 3.9254 4.1342 4.1342 6.4975 6.4975 7.7664 7.7664 7.9457 7.9457 8.2513 8.2513 8.3295 8.3295 8.3476 8.3476 8.7086 8.7087 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 ( 7256 PWs) bands (ev): -7.8455 -7.8455 -7.8194 -7.8194 -7.4738 -7.4738 -7.4734 -7.4734 -3.6438 -3.6438 -3.6076 -3.6076 -3.0170 -3.0170 -2.9628 -2.9628 -2.9492 -2.9492 -1.8811 -1.8811 -1.8719 -1.8719 -1.8375 -1.8375 -1.8306 -1.8306 -1.8049 -1.8049 -1.6899 -1.6899 -1.5930 -1.5930 -1.5544 -1.5544 -1.5091 -1.5091 -1.4809 -1.4809 -1.4628 -1.4628 -1.4315 -1.4315 -1.4259 -1.4259 -1.3363 -1.3363 -1.2922 -1.2922 0.2290 0.2290 0.3523 0.3523 1.6966 1.6966 1.7122 1.7122 1.9961 1.9961 2.1732 2.1732 2.2399 2.2399 2.2430 2.2430 3.2168 3.2168 3.2823 3.2823 3.4121 3.4121 3.4928 3.4928 7.6793 7.6793 7.9002 7.9002 8.4153 8.4153 8.5062 8.5062 9.0370 9.0370 9.6224 9.6224 9.7423 9.7423 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 ( 7303 PWs) bands (ev): -7.9850 -7.9849 -7.5715 -7.5711 -7.5601 -7.5595 -7.4887 -7.4883 -3.6341 -3.6270 -3.6247 -3.6075 -3.0126 -2.9929 -2.9729 -2.9692 -2.9541 -2.9485 -1.8952 -1.8774 -1.8699 -1.8632 -1.8426 -1.8390 -1.8178 -1.8135 -1.8011 -1.7731 -1.7169 -1.6936 -1.5904 -1.5829 -1.5413 -1.5296 -1.5259 -1.5153 -1.5007 -1.4762 -1.4629 -1.4541 -1.4459 -1.4436 -1.3892 -1.3849 -1.3756 -1.3748 -1.3421 -1.3061 0.2051 0.3094 0.5057 0.5162 0.5729 0.5869 1.7887 1.9020 2.2801 2.3015 2.3551 2.3718 2.4950 2.5148 2.7523 2.7954 2.8598 2.8730 2.9023 2.9035 3.6062 3.6703 4.2095 4.2138 6.8490 6.8919 7.9272 7.9422 8.2371 8.3132 8.5610 8.5613 8.5963 8.5975 8.6462 8.6897 9.5590 9.6487 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 ( 7336 PWs) bands (ev): -7.7923 -7.7920 -7.7682 -7.7679 -7.5295 -7.5289 -7.5218 -7.5214 -3.6409 -3.6338 -3.6194 -3.6076 -3.0212 -2.9993 -2.9706 -2.9649 -2.9512 -2.9447 -1.8911 -1.8700 -1.8589 -1.8564 -1.8486 -1.8462 -1.8254 -1.8251 -1.8041 -1.7893 -1.7080 -1.6959 -1.5905 -1.5699 -1.5630 -1.5436 -1.5242 -1.5139 -1.4776 -1.4758 -1.4631 -1.4535 -1.4385 -1.4334 -1.4177 -1.4141 -1.3780 -1.3569 -1.3321 -1.3172 0.2832 0.3076 0.4019 0.4311 1.2578 1.2831 1.3159 1.3393 1.8462 1.8553 1.9670 1.9942 2.8793 2.9000 2.9193 2.9215 2.9615 2.9689 2.9994 3.0224 3.5692 3.5784 3.6536 3.6742 7.7514 7.8367 7.9338 7.9999 8.5022 8.5035 8.8514 8.8595 9.2380 9.2520 9.2592 9.3053 10.0282 10.0739 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 ( 7316 PWs) bands (ev): -7.6632 -7.6632 -7.6622 -7.6622 -7.6608 -7.6608 -7.6236 -7.6236 -3.6305 -3.6305 -3.6195 -3.6195 -3.0081 -3.0081 -2.9639 -2.9639 -2.9494 -2.9494 -1.8798 -1.8798 -1.8641 -1.8641 -1.8355 -1.8355 -1.8188 -1.8188 -1.7620 -1.7620 -1.7428 -1.7428 -1.5713 -1.5713 -1.5476 -1.5476 -1.5134 -1.5134 -1.4681 -1.4681 -1.4400 -1.4400 -1.4386 -1.4386 -1.4363 -1.4363 -1.3874 -1.3874 -1.3864 -1.3864 0.6192 0.6192 0.6648 0.6648 0.7154 0.7154 0.7773 0.7773 2.2119 2.2119 2.2170 2.2170 2.3533 2.3533 2.3747 2.3747 3.5622 3.5622 3.6057 3.6057 3.6491 3.6491 3.6639 3.6639 7.9096 7.9096 7.9366 7.9366 8.0106 8.0106 8.5444 8.5444 10.4026 10.4027 10.4086 10.4086 10.4751 10.4751 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 ( 7310 PWs) bands (ev): -7.9146 -7.9146 -7.5703 -7.5695 -7.5684 -7.5684 -7.5502 -7.5502 -3.6296 -3.6296 -3.6223 -3.6081 -3.0042 -3.0042 -2.9652 -2.9582 -2.9582 -2.9466 -1.9012 -1.8651 -1.8651 -1.8625 -1.8465 -1.8465 -1.8230 -1.7966 -1.7966 -1.7720 -1.7032 -1.7032 -1.5867 -1.5867 -1.5338 -1.5338 -1.5298 -1.5196 -1.4745 -1.4745 -1.4539 -1.4539 -1.4451 -1.4408 -1.3924 -1.3924 -1.3606 -1.3502 -1.3502 -1.3486 0.2996 0.3131 0.3131 0.3640 0.4012 0.4012 1.6392 1.6392 2.2809 2.3071 2.3071 2.3815 2.4062 2.4062 3.0255 3.0255 3.0811 3.0811 3.0987 3.1030 3.8558 3.8558 4.0848 4.0992 6.7064 6.7064 7.8591 7.8797 7.8797 7.9060 8.2483 8.2483 9.4938 9.5226 9.5226 9.5726 9.7867 9.7867 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 ( 7332 PWs) bands (ev): -7.7531 -7.7525 -7.7302 -7.7296 -7.5673 -7.5669 -7.5523 -7.5518 -3.6335 -3.6251 -3.6202 -3.6075 -3.0105 -2.9955 -2.9667 -2.9533 -2.9532 -2.9435 -1.8980 -1.8734 -1.8664 -1.8613 -1.8394 -1.8357 -1.8197 -1.8008 -1.7968 -1.7659 -1.7159 -1.6907 -1.5861 -1.5736 -1.5503 -1.5411 -1.5260 -1.5197 -1.4710 -1.4615 -1.4597 -1.4453 -1.4275 -1.4212 -1.4174 -1.4131 -1.3740 -1.3598 -1.3239 -1.3192 0.1160 0.1325 0.1923 0.2100 0.7768 0.8000 0.8242 0.8556 2.2923 2.3328 2.4040 2.4123 3.1323 3.1562 3.1932 3.2037 3.2870 3.2983 3.3412 3.3629 3.4959 3.5285 3.5876 3.6025 7.2547 7.3070 7.4466 7.4852 8.0058 8.0223 8.4400 8.4525 9.8842 9.8852 9.8885 9.8901 9.9415 9.9635 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 ( 7352 PWs) bands (ev): -7.6600 -7.6600 -7.6593 -7.6593 -7.6579 -7.6579 -7.6156 -7.6156 -3.6210 -3.6210 -3.6146 -3.6146 -2.9955 -2.9955 -2.9548 -2.9548 -2.9465 -2.9465 -1.8893 -1.8893 -1.8755 -1.8755 -1.8235 -1.8235 -1.7960 -1.7960 -1.7530 -1.7530 -1.7151 -1.7151 -1.5761 -1.5761 -1.5407 -1.5407 -1.5218 -1.5218 -1.4523 -1.4523 -1.4282 -1.4282 -1.4220 -1.4220 -1.3980 -1.3980 -1.3755 -1.3755 -1.3628 -1.3628 0.2070 0.2070 0.2244 0.2244 0.2456 0.2456 0.3069 0.3069 2.9000 2.9000 2.9237 2.9237 2.9916 2.9916 3.0604 3.0604 3.5786 3.5786 3.6307 3.6307 3.6759 3.6759 3.6974 3.6974 7.2144 7.2144 7.2373 7.2373 7.2745 7.2745 7.8602 7.8602 10.3154 10.3154 10.3210 10.3210 10.4097 10.4097 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 ( 7400 PWs) bands (ev): -7.6566 -7.6566 -7.6566 -7.6566 -7.6546 -7.6546 -7.6079 -7.6079 -3.6105 -3.6105 -3.6105 -3.6105 -2.9826 -2.9826 -2.9444 -2.9444 -2.9444 -2.9444 -1.8900 -1.8900 -1.8900 -1.8900 -1.7985 -1.7985 -1.7985 -1.7985 -1.7235 -1.7235 -1.6996 -1.6996 -1.5816 -1.5816 -1.5285 -1.5285 -1.5285 -1.5285 -1.4208 -1.4208 -1.4191 -1.4191 -1.4191 -1.4191 -1.3515 -1.3515 -1.3515 -1.3515 -1.3244 -1.3244 -0.0997 -0.0997 -0.0910 -0.0910 -0.0910 -0.0910 -0.0288 -0.0288 3.4583 3.4583 3.5190 3.5190 3.5190 3.5190 3.5906 3.5906 3.7105 3.7105 3.7105 3.7105 3.8249 3.8249 3.8249 3.8249 6.5209 6.5209 6.5317 6.5317 6.5317 6.5317 7.1634 7.1634 10.5522 10.5523 10.5986 10.5987 10.5988 10.5989 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 4.8206 ev ! total energy = -621.34667579 Ry Harris-Foulkes estimate = -621.34667556 Ry estimated scf accuracy < 2.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -336.83682914 Ry hartree contribution = 229.91441311 Ry xc contribution = -180.87277652 Ry ewald contribution = -333.55148324 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file Zn3CdSe4.save init_run : 7.16s CPU 14.93s WALL ( 1 calls) electrons : 112.52s CPU 116.04s WALL ( 1 calls) Called by init_run: wfcinit : 2.50s CPU 3.67s WALL ( 1 calls) potinit : 0.46s CPU 1.87s WALL ( 1 calls) Called by electrons: c_bands : 81.74s CPU 83.43s WALL ( 12 calls) sum_band : 18.21s CPU 18.54s WALL ( 12 calls) v_of_rho : 0.55s CPU 1.31s WALL ( 12 calls) v_h : 0.04s CPU 0.04s WALL ( 12 calls) v_xc : 0.50s CPU 0.93s WALL ( 12 calls) newd : 11.98s CPU 12.12s WALL ( 12 calls) mix_rho : 0.67s CPU 1.26s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.13s CPU 0.16s WALL ( 250 calls) cegterg : 79.34s CPU 80.76s WALL ( 120 calls) Called by sum_band: sum_band:bec : 0.77s CPU 0.81s WALL ( 120 calls) addusdens : 6.30s CPU 6.33s WALL ( 12 calls) Called by *egterg: h_psi : 43.14s CPU 44.29s WALL ( 516 calls) s_psi : 3.64s CPU 3.69s WALL ( 516 calls) g_psi : 0.07s CPU 0.07s WALL ( 386 calls) cdiaghg : 21.25s CPU 21.21s WALL ( 496 calls) cegterg:over : 5.73s CPU 5.66s WALL ( 386 calls) cegterg:upda : 1.60s CPU 1.70s WALL ( 386 calls) cegterg:last : 0.84s CPU 0.88s WALL ( 120 calls) Called by h_psi: h_psi:vloc : 35.81s CPU 36.15s WALL ( 516 calls) h_psi:vnl : 7.26s CPU 8.03s WALL ( 516 calls) add_vuspsi : 2.83s CPU 2.99s WALL ( 516 calls) General routines calbec : 6.07s CPU 6.64s WALL ( 636 calls) fft : 1.70s CPU 2.74s WALL ( 366 calls) ffts : 0.07s CPU 0.11s WALL ( 96 calls) fftw : 38.27s CPU 38.36s WALL ( 125960 calls) interpolate : 0.34s CPU 0.39s WALL ( 96 calls) Parallel routines fft_scatter : 23.15s CPU 22.83s WALL ( 126422 calls) PWSCF : 2m10.60s CPU 2m46.02s WALL This run was terminated on: 0:36:43 31Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=