Program PWSCF v.5.1.1 starts on 29Oct2015 at 5:54:14 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 124 35 10 7212 1065 168 Max 125 36 11 7217 1099 173 Sum 5957 1685 489 346275 51867 8121 bravais-lattice index = 14 lattice parameter (alat) = 10.8281 a.u. unit-cell volume = 1269.5809 (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)= 10.828130 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: 346275 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 51867 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.36 Mb ( 276, 86) NL pseudopotentials 0.57 Mb ( 138, 272) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.06 Mb ( 7214) G-vector shells 0.01 Mb ( 1336) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.45 Mb ( 276, 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 44.2 secs per-process dynamical memory: 65.6 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 = 3.95E-04, avg # of iterations = 3.4 total cpu time spent up to now is 64.3 secs total energy = -533.52835295 Ry Harris-Foulkes estimate = -533.61687817 Ry estimated scf accuracy < 0.28209544 Ry iteration # 2 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.92E-04, avg # of iterations = 2.3 total cpu time spent up to now is 72.7 secs total energy = -533.51971479 Ry Harris-Foulkes estimate = -533.54502588 Ry estimated scf accuracy < 0.07125000 Ry iteration # 3 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.90E-05, avg # of iterations = 4.3 total cpu time spent up to now is 84.8 secs total energy = -533.53639028 Ry Harris-Foulkes estimate = -533.53787840 Ry estimated scf accuracy < 0.00722732 Ry iteration # 4 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 4.9 total cpu time spent up to now is 95.7 secs total energy = -533.53746536 Ry Harris-Foulkes estimate = -533.53727593 Ry estimated scf accuracy < 0.00239330 Ry iteration # 5 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.32E-06, avg # of iterations = 3.2 total cpu time spent up to now is 104.0 secs total energy = -533.53757320 Ry Harris-Foulkes estimate = -533.53758145 Ry estimated scf accuracy < 0.00008162 Ry iteration # 6 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.13E-07, avg # of iterations = 3.8 total cpu time spent up to now is 116.6 secs total energy = -533.53764242 Ry Harris-Foulkes estimate = -533.53763263 Ry estimated scf accuracy < 0.00001589 Ry iteration # 7 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.21E-08, avg # of iterations = 1.2 total cpu time spent up to now is 124.0 secs total energy = -533.53764447 Ry Harris-Foulkes estimate = -533.53764276 Ry estimated scf accuracy < 0.00000968 Ry iteration # 8 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.34E-08, avg # of iterations = 3.0 total cpu time spent up to now is 133.8 secs total energy = -533.53764955 Ry Harris-Foulkes estimate = -533.53764689 Ry estimated scf accuracy < 0.00000073 Ry iteration # 9 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.01E-09, avg # of iterations = 2.7 total cpu time spent up to now is 142.5 secs total energy = -533.53765082 Ry Harris-Foulkes estimate = -533.53764962 Ry estimated scf accuracy < 0.00000046 Ry iteration # 10 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.44E-10, avg # of iterations = 2.0 total cpu time spent up to now is 150.9 secs total energy = -533.53765154 Ry Harris-Foulkes estimate = -533.53765088 Ry estimated scf accuracy < 0.00000004 Ry iteration # 11 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.09E-11, avg # of iterations = 3.7 total cpu time spent up to now is 161.4 secs total energy = -533.53765189 Ry Harris-Foulkes estimate = -533.53765157 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.22E-11, avg # of iterations = 3.0 total cpu time spent up to now is 173.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6451 PWs) bands (ev): -6.8938 -6.8938 -6.1660 -6.1660 -6.1622 -6.1622 -6.1622 -6.1622 -2.2954 -2.2954 -2.2954 -2.2954 -2.1894 -2.1894 -2.0541 -2.0541 -2.0541 -2.0541 -1.8933 -1.8933 -1.7255 -1.7255 -1.5582 -1.5582 -1.5386 -1.5386 -1.5386 -1.5386 -1.4249 -1.4249 -1.4249 -1.4249 -1.2385 -1.2385 -1.2385 -1.2385 -1.2035 -1.2035 -0.3293 -0.3293 -0.3293 -0.3293 -0.0056 -0.0056 -0.0056 -0.0056 -0.0012 -0.0012 1.0883 1.0883 1.7763 1.7763 1.7763 1.7763 3.6168 3.6168 3.6168 3.6168 3.6368 3.6368 3.7685 3.7685 3.7685 3.7685 3.7847 3.7847 5.6047 5.6047 5.6552 5.6552 5.6552 5.6552 6.9496 6.9496 9.1808 9.1808 9.1808 9.1808 9.2222 9.2222 9.7804 9.7804 9.7804 9.7804 10.2269 10.2269 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 ( 6495 PWs) bands (ev): -6.7969 -6.7969 -6.2654 -6.2654 -6.1656 -6.1656 -6.1633 -6.1633 -2.2923 -2.2923 -2.2671 -2.2671 -2.1748 -2.1748 -2.1091 -2.1091 -2.0709 -2.0709 -1.8805 -1.8805 -1.7220 -1.7220 -1.5818 -1.5818 -1.5550 -1.5550 -1.4784 -1.4784 -1.4704 -1.4704 -1.4362 -1.4362 -1.2854 -1.2854 -1.2335 -1.2335 -1.1893 -1.1893 -0.3759 -0.3759 -0.3078 -0.3078 -0.0604 -0.0604 0.0163 0.0163 0.0197 0.0197 1.2472 1.2472 1.8228 1.8228 2.1846 2.1846 3.4186 3.4186 3.4624 3.4624 3.4839 3.4839 3.5423 3.5423 3.9648 3.9648 3.9832 3.9832 4.6172 4.6172 5.3150 5.3150 5.3364 5.3364 8.0928 8.0928 9.3926 9.3926 9.8914 9.8914 9.9262 9.9262 9.9575 9.9575 10.3547 10.3547 10.7010 10.7010 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 ( 6480 PWs) bands (ev): -6.6197 -6.6197 -6.4480 -6.4480 -6.1665 -6.1665 -6.1643 -6.1643 -2.2576 -2.2576 -2.2453 -2.2453 -2.1773 -2.1773 -2.1603 -2.1603 -2.1049 -2.1049 -1.8738 -1.8738 -1.6972 -1.6972 -1.6175 -1.6175 -1.5501 -1.5501 -1.5113 -1.5113 -1.4693 -1.4693 -1.3791 -1.3791 -1.3699 -1.3699 -1.2307 -1.2307 -1.1682 -1.1682 -0.4064 -0.4064 -0.2887 -0.2887 -0.0710 -0.0710 0.0273 0.0273 0.0479 0.0479 1.3115 1.3115 1.8815 1.8815 3.1333 3.1333 3.2069 3.2069 3.2706 3.2706 3.2963 3.2963 3.3099 3.3099 3.4952 3.4952 4.4775 4.4775 4.4925 4.4925 4.7328 4.7328 4.7455 4.7455 9.3560 9.3560 9.3883 9.3883 10.3966 10.3966 10.4233 10.4233 11.0868 11.0868 11.0994 11.0994 11.1252 11.1252 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 ( 6500 PWs) bands (ev): -6.7129 -6.7127 -6.2630 -6.2621 -6.2388 -6.2385 -6.1788 -6.1769 -2.3002 -2.2628 -2.2513 -2.2435 -2.1840 -2.1742 -2.1307 -2.1244 -2.0941 -2.0494 -1.8937 -1.8733 -1.7182 -1.6987 -1.5979 -1.5710 -1.5664 -1.5382 -1.5075 -1.4881 -1.4682 -1.4636 -1.4504 -1.4156 -1.2943 -1.2826 -1.2606 -1.2473 -1.2254 -1.1713 -0.3927 -0.3642 -0.3580 -0.2922 -0.1076 -0.0456 -0.0234 -0.0027 0.0340 0.0342 1.3834 1.4069 1.9307 1.9445 2.1044 2.1059 2.9564 2.9947 3.5128 3.5224 3.5951 3.5955 3.8304 3.8464 3.9414 3.9458 4.0289 4.0358 4.1569 4.1843 4.9589 4.9803 5.4641 5.4851 8.5451 8.5573 9.7703 9.7733 10.0572 10.0638 10.0845 10.1066 10.5084 10.5100 10.5700 10.5825 11.2607 11.2760 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 ( 6452 PWs) bands (ev): -6.5636 -6.5625 -6.4041 -6.4039 -6.2234 -6.2215 -6.2031 -6.2031 -2.2785 -2.2484 -2.2223 -2.2218 -2.2074 -2.1862 -2.1536 -2.1434 -2.0870 -2.0496 -1.9131 -1.8732 -1.6938 -1.6552 -1.6288 -1.5960 -1.5718 -1.5664 -1.5152 -1.4830 -1.4746 -1.4663 -1.3816 -1.3778 -1.3511 -1.3320 -1.3006 -1.2305 -1.2108 -1.1746 -0.4241 -0.3818 -0.3369 -0.2973 -0.1145 -0.0399 -0.0175 -0.0023 0.0288 0.0314 1.4437 1.4694 1.7897 1.8158 2.7034 2.7043 2.7840 2.7957 3.0690 3.0861 3.1543 3.1666 3.9599 3.9784 4.1140 4.1182 4.2532 4.2616 4.3099 4.3229 4.8305 4.8765 4.9456 4.9801 9.5407 9.5509 9.6829 9.6978 10.5511 10.5676 10.5879 10.5928 10.8903 10.9149 11.1574 11.2040 11.4419 11.4485 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 ( 6496 PWs) bands (ev): -6.4727 -6.4727 -6.3138 -6.3138 -6.3128 -6.3128 -6.2877 -6.2877 -2.2583 -2.2583 -2.2382 -2.2382 -2.1951 -2.1951 -2.1319 -2.1319 -1.9983 -1.9983 -1.9441 -1.9441 -1.6619 -1.6619 -1.6013 -1.6013 -1.5720 -1.5720 -1.5162 -1.5162 -1.4075 -1.4075 -1.3912 -1.3912 -1.3376 -1.3376 -1.2712 -1.2712 -1.2660 -1.2660 -0.3890 -0.3890 -0.3722 -0.3722 -0.1015 -0.1015 -0.0161 -0.0161 -0.0036 -0.0036 1.8299 1.8299 1.9555 1.9555 2.1787 2.1787 2.1793 2.1793 3.3925 3.3925 3.4032 3.4032 3.5459 3.5459 3.7634 3.7634 4.7522 4.7522 4.7643 4.7643 4.7861 4.7861 5.1402 5.1402 9.6440 9.6440 10.1266 10.1266 10.1283 10.1283 10.1939 10.1939 11.6549 11.6564 11.7251 11.7252 11.8513 11.8517 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 ( 6469 PWs) bands (ev): -6.6423 -6.6423 -6.2726 -6.2726 -6.2374 -6.2374 -6.2354 -6.2347 -2.3088 -2.2464 -2.2373 -2.2373 -2.1891 -2.1891 -2.1601 -2.0739 -2.0739 -2.0717 -1.8738 -1.8738 -1.6991 -1.6991 -1.5925 -1.5840 -1.5840 -1.5748 -1.4945 -1.4945 -1.4487 -1.4339 -1.4339 -1.4123 -1.3089 -1.3089 -1.2294 -1.2108 -1.2065 -1.2065 -0.3758 -0.3758 -0.3443 -0.3086 -0.0773 -0.0773 -0.0366 0.0216 0.0216 0.0266 1.3658 1.3658 1.7620 1.7730 1.7730 1.7801 3.0188 3.0188 3.5523 3.5523 3.5793 3.6111 3.6111 3.6274 4.2329 4.2381 4.2569 4.2569 4.3156 4.3156 5.2380 5.2380 5.2640 5.2918 8.5326 8.5326 9.8153 9.8174 9.8244 9.8244 9.9424 9.9424 11.2115 11.2345 11.2345 11.2363 11.2733 11.2733 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 ( 6456 PWs) bands (ev): -6.5226 -6.5215 -6.3729 -6.3725 -6.2547 -6.2538 -6.2340 -6.2335 -2.2959 -2.2588 -2.2425 -2.2318 -2.1934 -2.1875 -2.1531 -2.1011 -2.0624 -2.0010 -1.9111 -1.8561 -1.6877 -1.6503 -1.6333 -1.6212 -1.5889 -1.5828 -1.5160 -1.4940 -1.4395 -1.4291 -1.3606 -1.3565 -1.3442 -1.3275 -1.2643 -1.2443 -1.1696 -1.1692 -0.4128 -0.3562 -0.3389 -0.2988 -0.0984 -0.0370 -0.0234 0.0221 0.0223 0.0426 1.2052 1.2187 1.4752 1.4900 2.1109 2.1133 2.2373 2.2415 3.5161 3.5357 3.7064 3.7478 4.2813 4.2818 4.3149 4.3262 4.6378 4.6512 4.6557 4.6900 4.7737 4.8148 4.8787 4.8791 9.1441 9.1556 9.3374 9.3527 10.0368 10.0452 10.1349 10.1372 11.3584 11.3631 11.4113 11.4585 11.7449 11.7455 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 ( 6472 PWs) bands (ev): -6.4630 -6.4630 -6.3087 -6.3087 -6.3068 -6.3068 -6.2944 -6.2944 -2.2830 -2.2830 -2.2637 -2.2637 -2.1789 -2.1789 -2.1195 -2.1195 -1.9702 -1.9702 -1.8862 -1.8862 -1.6678 -1.6678 -1.6296 -1.6296 -1.6047 -1.6047 -1.5086 -1.5086 -1.3915 -1.3915 -1.3649 -1.3649 -1.2784 -1.2784 -1.2505 -1.2505 -1.1746 -1.1746 -0.3562 -0.3562 -0.3451 -0.3451 -0.0604 -0.0604 0.0010 0.0010 0.0146 0.0146 1.2091 1.2091 1.5485 1.5485 1.5530 1.5530 1.5715 1.5715 4.0962 4.0962 4.1958 4.1958 4.1999 4.1999 4.5102 4.5102 4.7642 4.7642 4.7873 4.7873 4.8351 4.8351 5.1132 5.1132 9.1052 9.1052 9.3653 9.3653 9.3752 9.3752 9.3800 9.3800 11.7388 11.7388 12.1457 12.1458 12.1697 12.1698 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 ( 6488 PWs) bands (ev): -6.4525 -6.4525 -6.3045 -6.3045 -6.3010 -6.3010 -6.3010 -6.3010 -2.2920 -2.2920 -2.2920 -2.2920 -2.1443 -2.1443 -2.1443 -2.1443 -1.8940 -1.8940 -1.8739 -1.8739 -1.6776 -1.6776 -1.6380 -1.6380 -1.6380 -1.6380 -1.4929 -1.4929 -1.3647 -1.3647 -1.3647 -1.3647 -1.2268 -1.2268 -1.2268 -1.2268 -1.0574 -1.0574 -0.3125 -0.3125 -0.3125 -0.3125 0.0005 0.0005 0.0349 0.0349 0.0349 0.0349 0.8463 0.8463 1.1311 1.1311 1.1311 1.1311 1.1369 1.1369 4.7092 4.7092 4.7135 4.7135 4.7135 4.7135 4.8858 4.8858 4.9242 4.9242 4.9242 4.9242 5.0649 5.0649 5.0649 5.0649 8.5367 8.5367 8.7237 8.7237 8.7237 8.7237 8.7266 8.7266 12.3314 12.3314 12.3317 12.3319 12.4174 12.4174 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 6.3929 ev ! total energy = -533.53765221 Ry Harris-Foulkes estimate = -533.53765190 Ry estimated scf accuracy < 5.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -210.84785696 Ry hartree contribution = 160.77822821 Ry xc contribution = -136.43954070 Ry ewald contribution = -347.02848276 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file ZnCd3S4.save init_run : 8.90s CPU 17.48s WALL ( 1 calls) electrons : 125.88s CPU 129.59s WALL ( 1 calls) Called by init_run: wfcinit : 2.55s CPU 3.34s WALL ( 1 calls) potinit : 0.75s CPU 1.74s WALL ( 1 calls) Called by electrons: c_bands : 83.83s CPU 85.37s WALL ( 13 calls) sum_band : 21.11s CPU 21.50s WALL ( 13 calls) v_of_rho : 0.71s CPU 1.15s WALL ( 13 calls) v_h : 0.05s CPU 0.05s WALL ( 13 calls) v_xc : 0.65s CPU 0.94s WALL ( 13 calls) newd : 21.39s CPU 21.63s WALL ( 13 calls) mix_rho : 0.58s CPU 1.40s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.20s WALL ( 270 calls) cegterg : 80.13s CPU 81.54s WALL ( 130 calls) Called by sum_band: sum_band:bec : 1.77s CPU 1.76s WALL ( 130 calls) addusdens : 9.58s CPU 9.62s WALL ( 13 calls) Called by *egterg: h_psi : 37.37s CPU 38.50s WALL ( 551 calls) s_psi : 7.29s CPU 7.31s WALL ( 551 calls) g_psi : 0.07s CPU 0.08s WALL ( 411 calls) cdiaghg : 23.34s CPU 23.29s WALL ( 531 calls) cegterg:over : 6.55s CPU 6.47s WALL ( 411 calls) cegterg:upda : 1.64s CPU 1.73s WALL ( 411 calls) cegterg:last : 0.82s CPU 0.84s WALL ( 130 calls) Called by h_psi: h_psi:vloc : 24.07s CPU 24.58s WALL ( 551 calls) h_psi:vnl : 13.23s CPU 13.82s WALL ( 551 calls) add_vuspsi : 5.47s CPU 5.63s WALL ( 551 calls) General routines calbec : 10.49s CPU 10.89s WALL ( 681 calls) fft : 1.21s CPU 2.29s WALL ( 397 calls) ffts : 0.07s CPU 0.19s WALL ( 104 calls) fftw : 25.43s CPU 25.52s WALL ( 141704 calls) interpolate : 0.46s CPU 0.59s WALL ( 104 calls) Parallel routines fft_scatter : 18.80s CPU 18.24s WALL ( 142205 calls) PWSCF : 2m24.66s CPU 3m 2.27s WALL This run was terminated on: 5:57:15 29Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=