Program PWSCF v.5.1.1 starts on 29Oct2015 at 9:30:19 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 121 34 10 6951 1034 162 Max 122 35 11 6955 1050 165 Sum 5813 1641 481 333715 49941 7809 bravais-lattice index = 14 lattice parameter (alat) = 10.6958 a.u. unit-cell volume = 1223.6178 (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)= 10.695849 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 S read from file: /home/autes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 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 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. # 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 S 6.00 32.06500 S( 1.00) Cd 12.00 112.41100 Cd( 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: 333715 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 49941 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.35 Mb ( 268, 86) NL pseudopotentials 0.56 Mb ( 134, 272) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.05 Mb ( 6953) G-vector shells 0.01 Mb ( 1215) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.41 Mb ( 268, 344) Each subspace H/S matrix 1.81 Mb ( 344, 344) Each matrix 0.71 Mb ( 272, 2, 86) Arrays for rho mixing 1.98 Mb ( 16200, 8) Initial potential from superposition of free atoms starting charge 71.98486, renormalised to 72.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 45.5 secs per-process dynamical memory: 65.2 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.01E-04, avg # of iterations = 3.6 total cpu time spent up to now is 65.5 secs total energy = -533.48746788 Ry Harris-Foulkes estimate = -533.57910528 Ry estimated scf accuracy < 0.28787004 Ry iteration # 2 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.00E-04, avg # of iterations = 2.6 total cpu time spent up to now is 74.0 secs total energy = -533.48120621 Ry Harris-Foulkes estimate = -533.50546617 Ry estimated scf accuracy < 0.06974260 Ry iteration # 3 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.69E-05, avg # of iterations = 4.7 total cpu time spent up to now is 86.5 secs total energy = -533.49669962 Ry Harris-Foulkes estimate = -533.49805478 Ry estimated scf accuracy < 0.00699114 Ry iteration # 4 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.71E-06, avg # of iterations = 6.6 total cpu time spent up to now is 98.4 secs total energy = -533.49782457 Ry Harris-Foulkes estimate = -533.49794524 Ry estimated scf accuracy < 0.00238310 Ry iteration # 5 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.31E-06, avg # of iterations = 2.0 total cpu time spent up to now is 106.3 secs total energy = -533.49804346 Ry Harris-Foulkes estimate = -533.49800984 Ry estimated scf accuracy < 0.00006558 Ry iteration # 6 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.11E-08, avg # of iterations = 4.6 total cpu time spent up to now is 120.1 secs total energy = -533.49809395 Ry Harris-Foulkes estimate = -533.49810318 Ry estimated scf accuracy < 0.00005858 Ry iteration # 7 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.14E-08, avg # of iterations = 2.0 total cpu time spent up to now is 127.9 secs total energy = -533.49810028 Ry Harris-Foulkes estimate = -533.49809835 Ry estimated scf accuracy < 0.00001061 Ry iteration # 8 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.47E-08, avg # of iterations = 3.0 total cpu time spent up to now is 137.3 secs total energy = -533.49810507 Ry Harris-Foulkes estimate = -533.49810208 Ry estimated scf accuracy < 0.00000063 Ry iteration # 9 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.82E-10, avg # of iterations = 3.9 total cpu time spent up to now is 149.5 secs total energy = -533.49810667 Ry Harris-Foulkes estimate = -533.49810551 Ry estimated scf accuracy < 0.00000069 Ry iteration # 10 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.82E-10, avg # of iterations = 2.0 total cpu time spent up to now is 157.4 secs total energy = -533.49810744 Ry Harris-Foulkes estimate = -533.49810674 Ry estimated scf accuracy < 0.00000004 Ry iteration # 11 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.84E-11, avg # of iterations = 4.0 total cpu time spent up to now is 170.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6235 PWs) bands (ev): -6.6458 -6.6458 -5.9245 -5.9245 -5.9229 -5.9229 -5.9229 -5.9229 -2.0024 -2.0024 -2.0024 -2.0024 -1.8970 -1.8970 -1.6895 -1.6895 -1.6895 -1.6895 -1.5632 -1.5632 -1.3519 -1.3519 -1.2840 -1.2840 -1.2341 -1.2341 -1.2341 -1.2341 -1.0712 -1.0712 -1.0712 -1.0712 -0.7587 -0.7587 -0.7568 -0.7568 -0.7568 -0.7568 0.1047 0.1047 0.1047 0.1047 0.4314 0.4314 0.4314 0.4314 0.4413 0.4413 1.8472 1.8472 1.8864 1.8864 1.8864 1.8864 3.9945 3.9945 3.9945 3.9945 4.0180 4.0180 4.0786 4.0786 4.0786 4.0786 4.0975 4.0975 6.1324 6.1324 6.1758 6.1758 6.1758 6.1758 7.5399 7.5399 9.5957 9.5957 9.5957 9.5957 9.6166 9.6166 10.1321 10.1321 10.6378 10.6378 10.6378 10.6378 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 ( 6239 PWs) bands (ev): -6.5420 -6.5420 -6.0289 -6.0289 -5.9253 -5.9253 -5.9234 -5.9234 -1.9982 -1.9982 -1.9610 -1.9610 -1.8807 -1.8807 -1.7631 -1.7631 -1.7130 -1.7130 -1.5188 -1.5188 -1.3861 -1.3861 -1.2822 -1.2822 -1.2678 -1.2678 -1.1699 -1.1699 -1.1177 -1.1177 -1.0791 -1.0791 -0.8865 -0.8865 -0.7644 -0.7644 -0.6912 -0.6912 0.0746 0.0746 0.1278 0.1278 0.3909 0.3909 0.4585 0.4585 0.4596 0.4596 1.8592 1.8592 1.9060 1.9060 2.4868 2.4868 3.7696 3.7696 3.8293 3.8293 3.8497 3.8497 3.8906 3.8906 4.3061 4.3061 4.3234 4.3234 5.1129 5.1129 5.7794 5.7794 5.7986 5.7986 8.6933 8.6933 9.8514 9.8514 10.3526 10.3526 10.3845 10.3845 10.4306 10.4306 10.9989 10.9989 11.2525 11.2525 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 ( 6302 PWs) bands (ev): -6.3029 -6.3029 -6.2701 -6.2701 -5.9266 -5.9266 -5.9242 -5.9242 -1.9673 -1.9673 -1.9104 -1.9104 -1.8525 -1.8525 -1.8345 -1.8345 -1.7951 -1.7951 -1.4718 -1.4718 -1.3840 -1.3840 -1.3404 -1.3404 -1.2590 -1.2590 -1.1775 -1.1775 -1.1229 -1.1229 -1.0305 -1.0305 -1.0301 -1.0301 -0.7540 -0.7540 -0.6509 -0.6509 0.0646 0.0646 0.1479 0.1479 0.3886 0.3886 0.4699 0.4699 0.4870 0.4870 1.8603 1.8603 1.9283 1.9283 3.5437 3.5437 3.6224 3.6224 3.6317 3.6317 3.6906 3.6906 3.7362 3.7362 3.7912 3.7912 4.9206 4.9206 4.9257 4.9257 5.0794 5.0794 5.0861 5.0861 9.9389 9.9389 10.0094 10.0094 10.7189 10.7189 10.9806 10.9806 11.6171 11.6171 11.6282 11.6283 11.7073 11.7073 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 ( 6226 PWs) bands (ev): -6.4519 -6.4518 -6.0196 -6.0191 -6.0078 -6.0066 -5.9403 -5.9382 -2.0116 -1.9531 -1.9508 -1.9202 -1.8866 -1.8722 -1.8029 -1.7783 -1.7707 -1.6613 -1.5117 -1.4864 -1.4118 -1.3863 -1.2908 -1.2841 -1.2652 -1.2235 -1.2013 -1.1705 -1.1217 -1.1075 -1.0879 -1.0761 -0.8860 -0.8743 -0.8305 -0.8209 -0.7591 -0.6630 0.0627 0.0804 0.0839 0.1412 0.3579 0.3980 0.4252 0.4452 0.4718 0.4757 1.8363 1.8735 2.2772 2.2851 2.3047 2.3060 3.2791 3.3291 3.9034 3.9150 4.0074 4.0169 4.2305 4.2342 4.3632 4.3656 4.3942 4.4170 4.4518 4.4531 5.3734 5.3980 5.9500 5.9749 9.1358 9.1484 10.3020 10.3127 10.5888 10.5921 10.6282 10.6478 10.8547 10.8578 11.2566 11.2712 11.8412 11.8497 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 ( 6244 PWs) bands (ev): -6.2485 -6.2481 -6.2163 -6.2160 -5.9800 -5.9791 -5.9720 -5.9717 -1.9904 -1.9383 -1.9212 -1.9170 -1.8791 -1.8679 -1.8243 -1.7964 -1.7334 -1.7273 -1.5042 -1.4644 -1.4029 -1.3483 -1.3464 -1.3166 -1.2535 -1.2521 -1.1747 -1.1693 -1.1182 -1.1054 -1.0451 -1.0402 -0.9920 -0.9798 -0.8501 -0.8050 -0.7327 -0.6676 0.0422 0.0740 0.1048 0.1325 0.3516 0.4115 0.4295 0.4381 0.4665 0.4709 1.9038 1.9314 1.9746 2.0035 3.1590 3.1653 3.1755 3.1851 3.3853 3.4081 3.4364 3.4438 4.4890 4.5046 4.5308 4.5350 4.5487 4.5689 4.6358 4.6598 5.2450 5.2898 5.3394 5.3855 10.0971 10.1048 10.3548 10.3776 11.0466 11.0766 11.3467 11.3677 11.5250 11.5274 11.5788 11.6167 11.9636 11.9817 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 ( 6216 PWs) bands (ev): -6.1360 -6.1360 -6.0917 -6.0917 -6.0907 -6.0907 -6.0895 -6.0895 -1.9598 -1.9598 -1.9469 -1.9469 -1.8615 -1.8615 -1.8050 -1.8050 -1.6166 -1.6166 -1.5558 -1.5558 -1.3625 -1.3625 -1.3188 -1.3188 -1.2264 -1.2264 -1.1626 -1.1626 -1.0488 -1.0488 -1.0264 -1.0264 -1.0093 -1.0093 -0.8878 -0.8878 -0.8093 -0.8093 0.0529 0.0529 0.0701 0.0701 0.3481 0.3481 0.4268 0.4268 0.4417 0.4417 2.3372 2.3372 2.3906 2.3906 2.4002 2.4002 2.4594 2.4594 3.7753 3.7753 3.8254 3.8254 3.9219 3.9219 3.9366 3.9366 5.2360 5.2360 5.2497 5.2497 5.3127 5.3127 5.3779 5.3779 10.1671 10.1671 10.7656 10.7656 10.8629 10.8629 10.8634 10.8634 12.2623 12.2623 12.3362 12.3362 12.4272 12.4272 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 ( 6238 PWs) bands (ev): -6.3759 -6.3759 -6.0248 -6.0248 -6.0059 -6.0057 -6.0057 -6.0037 -2.0239 -1.9503 -1.9240 -1.9240 -1.8684 -1.8684 -1.8409 -1.7479 -1.7479 -1.6758 -1.4788 -1.4788 -1.4008 -1.4008 -1.2904 -1.2904 -1.2674 -1.2630 -1.1432 -1.1432 -1.1058 -1.1058 -1.0923 -1.0717 -0.9056 -0.9056 -0.8050 -0.7634 -0.7423 -0.7423 0.0734 0.0734 0.0932 0.1267 0.3795 0.3795 0.4055 0.4639 0.4658 0.4658 1.9070 1.9070 1.9518 1.9677 1.9677 1.9719 3.4765 3.4765 3.8963 3.8963 3.9420 3.9926 3.9926 4.0192 4.5885 4.5963 4.6124 4.6124 4.7143 4.7143 5.6979 5.6979 5.7172 5.7502 9.0943 9.0943 10.2497 10.2497 10.5015 10.5107 10.5110 10.5110 11.5366 11.5366 11.8978 11.9105 11.9105 11.9193 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 ( 6262 PWs) bands (ev): -6.2094 -6.2087 -6.1766 -6.1764 -6.0162 -6.0159 -6.0039 -6.0026 -2.0111 -1.9626 -1.9569 -1.9323 -1.8636 -1.8444 -1.7910 -1.7481 -1.7193 -1.6730 -1.5029 -1.4414 -1.4060 -1.3753 -1.3270 -1.3141 -1.2816 -1.2520 -1.1455 -1.1256 -1.1139 -1.0864 -1.0040 -0.9972 -0.9826 -0.9764 -0.8540 -0.8136 -0.6918 -0.6818 0.0448 0.0910 0.1044 0.1368 0.3649 0.4077 0.4264 0.4611 0.4687 0.4830 1.6010 1.6132 1.6478 1.6625 2.4909 2.4932 2.5405 2.5450 3.9474 3.9673 4.0067 4.0555 4.7361 4.7392 4.7951 4.8076 5.0634 5.0827 5.0958 5.1132 5.1270 5.1673 5.2263 5.2292 9.6069 9.6153 10.0129 10.0341 10.6297 10.6417 10.8992 10.9038 11.9142 11.9402 11.9618 11.9957 12.1414 12.1628 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 ( 6216 PWs) bands (ev): -6.1355 -6.1355 -6.0868 -6.0868 -6.0863 -6.0863 -6.0851 -6.0851 -1.9960 -1.9960 -1.9776 -1.9776 -1.8370 -1.8370 -1.7488 -1.7488 -1.6341 -1.6341 -1.4769 -1.4769 -1.3854 -1.3854 -1.3245 -1.3245 -1.2690 -1.2690 -1.1258 -1.1258 -1.0253 -1.0253 -1.0068 -1.0068 -0.9137 -0.9137 -0.8487 -0.8487 -0.7218 -0.7218 0.0834 0.0834 0.0943 0.0943 0.3875 0.3875 0.4420 0.4420 0.4567 0.4567 1.7019 1.7019 1.7656 1.7656 1.7742 1.7742 1.7940 1.7940 4.5450 4.5450 4.6622 4.6622 4.7014 4.7014 4.7126 4.7126 5.2501 5.2501 5.2678 5.2678 5.3240 5.3240 5.3968 5.3968 9.4182 9.4182 10.0713 10.0713 10.0956 10.0956 10.0960 10.0960 12.4370 12.4370 12.5470 12.5471 12.6226 12.6228 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 ( 6152 PWs) bands (ev): -6.1349 -6.1349 -6.0825 -6.0825 -6.0811 -6.0811 -6.0811 -6.0811 -2.0099 -2.0099 -2.0099 -2.0099 -1.7821 -1.7821 -1.7821 -1.7821 -1.5682 -1.5682 -1.4677 -1.4677 -1.3809 -1.3809 -1.3119 -1.3119 -1.3119 -1.3119 -1.0796 -1.0796 -1.0077 -1.0077 -1.0077 -1.0077 -0.7981 -0.7981 -0.7981 -0.7981 -0.6186 -0.6186 0.1305 0.1305 0.1305 0.1305 0.4592 0.4592 0.4788 0.4788 0.4788 0.4788 1.2495 1.2495 1.3062 1.3062 1.3062 1.3062 1.3200 1.3200 5.1986 5.1986 5.1986 5.1986 5.1987 5.1987 5.3335 5.3335 5.3335 5.3335 5.3966 5.3966 5.4289 5.4289 5.4289 5.4289 8.7534 8.7534 9.4300 9.4300 9.4300 9.4300 9.4379 9.4379 12.9069 12.9070 12.9071 12.9072 12.9120 12.9124 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 6.8107 ev ! total energy = -533.49810817 Ry Harris-Foulkes estimate = -533.49810747 Ry estimated scf accuracy < 1.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -202.99207347 Ry hartree contribution = 157.90174403 Ry xc contribution = -136.58757468 Ry ewald contribution = -351.82020405 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file ZnCd3S4.save init_run : 11.02s CPU 18.70s WALL ( 1 calls) electrons : 122.02s CPU 125.60s WALL ( 1 calls) Called by init_run: wfcinit : 2.28s CPU 3.31s WALL ( 1 calls) potinit : 0.66s CPU 1.62s WALL ( 1 calls) Called by electrons: c_bands : 85.29s CPU 86.58s WALL ( 12 calls) sum_band : 18.94s CPU 19.26s WALL ( 12 calls) v_of_rho : 0.62s CPU 1.22s WALL ( 12 calls) v_h : 0.03s CPU 0.04s WALL ( 12 calls) v_xc : 0.59s CPU 0.93s WALL ( 12 calls) newd : 18.35s CPU 18.73s WALL ( 12 calls) mix_rho : 0.36s CPU 1.23s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.18s WALL ( 250 calls) cegterg : 81.99s CPU 83.18s WALL ( 120 calls) Called by sum_band: sum_band:bec : 1.61s CPU 1.62s WALL ( 120 calls) addusdens : 8.49s CPU 8.50s WALL ( 12 calls) Called by *egterg: h_psi : 36.09s CPU 37.13s WALL ( 556 calls) s_psi : 6.94s CPU 6.95s WALL ( 556 calls) g_psi : 0.06s CPU 0.07s WALL ( 426 calls) cdiaghg : 27.27s CPU 27.19s WALL ( 536 calls) cegterg:over : 6.02s CPU 5.92s WALL ( 426 calls) cegterg:upda : 1.73s CPU 1.83s WALL ( 426 calls) cegterg:last : 0.78s CPU 0.81s WALL ( 120 calls) Called by h_psi: h_psi:vloc : 23.35s CPU 23.74s WALL ( 556 calls) h_psi:vnl : 12.67s CPU 13.30s WALL ( 556 calls) add_vuspsi : 5.21s CPU 5.41s WALL ( 556 calls) General routines calbec : 9.95s CPU 10.37s WALL ( 676 calls) fft : 1.36s CPU 2.17s WALL ( 366 calls) ffts : 0.07s CPU 0.07s WALL ( 96 calls) fftw : 24.38s CPU 24.27s WALL ( 135384 calls) interpolate : 0.40s CPU 0.44s WALL ( 96 calls) Parallel routines fft_scatter : 17.74s CPU 17.27s WALL ( 135846 calls) PWSCF : 2m24.65s CPU 2m57.68s WALL This run was terminated on: 9:33:16 29Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=