Program PWSCF v.5.1.1 starts on 29Oct2015 at 7: 3: 1 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 115 32 9 6479 959 145 Max 116 33 10 6482 983 148 Sum 5541 1565 437 311017 46585 6979 bravais-lattice index = 14 lattice parameter (alat) = 10.4502 a.u. unit-cell volume = 1141.2266 (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)= 10.450185 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 = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0480000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0480000 k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000 k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.1920000 k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0640000 k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.1920000 k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.1920000 k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0640000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0480000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0480000 k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000 k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.1920000 k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0640000 k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.1920000 k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.1920000 k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0640000 Dense grid: 311017 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 46585 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.33 Mb ( 252, 86) NL pseudopotentials 0.52 Mb ( 126, 272) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.05 Mb ( 6482) G-vector shells 0.01 Mb ( 1208) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.32 Mb ( 252, 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 71.98575, renormalised to 72.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 42.2 secs per-process dynamical memory: 64.0 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.52E-04, avg # of iterations = 3.2 total cpu time spent up to now is 60.8 secs total energy = -629.49874241 Ry Harris-Foulkes estimate = -629.57503367 Ry estimated scf accuracy < 0.24805348 Ry iteration # 2 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.45E-04, avg # of iterations = 1.8 total cpu time spent up to now is 68.6 secs total energy = -629.49632734 Ry Harris-Foulkes estimate = -629.51420400 Ry estimated scf accuracy < 0.05788613 Ry iteration # 3 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.04E-05, avg # of iterations = 4.2 total cpu time spent up to now is 78.8 secs total energy = -629.50725937 Ry Harris-Foulkes estimate = -629.50777770 Ry estimated scf accuracy < 0.00629425 Ry iteration # 4 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.74E-06, avg # of iterations = 4.5 total cpu time spent up to now is 87.9 secs total energy = -629.50794456 Ry Harris-Foulkes estimate = -629.50777918 Ry estimated scf accuracy < 0.00182398 Ry iteration # 5 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.53E-06, avg # of iterations = 2.2 total cpu time spent up to now is 95.6 secs total energy = -629.50803464 Ry Harris-Foulkes estimate = -629.50803389 Ry estimated scf accuracy < 0.00002947 Ry iteration # 6 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.09E-08, avg # of iterations = 4.4 total cpu time spent up to now is 108.6 secs total energy = -629.50806164 Ry Harris-Foulkes estimate = -629.50806050 Ry estimated scf accuracy < 0.00001306 Ry iteration # 7 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.81E-08, avg # of iterations = 3.4 total cpu time spent up to now is 117.9 secs total energy = -629.50806518 Ry Harris-Foulkes estimate = -629.50806558 Ry estimated scf accuracy < 0.00000609 Ry iteration # 8 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.46E-09, avg # of iterations = 3.0 total cpu time spent up to now is 127.5 secs total energy = -629.50806743 Ry Harris-Foulkes estimate = -629.50806662 Ry estimated scf accuracy < 0.00000056 Ry iteration # 9 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.80E-10, avg # of iterations = 2.1 total cpu time spent up to now is 136.0 secs total energy = -629.50806792 Ry Harris-Foulkes estimate = -629.50806753 Ry estimated scf accuracy < 0.00000013 Ry iteration # 10 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.87E-10, avg # of iterations = 2.2 total cpu time spent up to now is 144.2 secs total energy = -629.50806814 Ry Harris-Foulkes estimate = -629.50806793 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.30E-11, avg # of iterations = 3.2 total cpu time spent up to now is 154.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5743 PWs) bands (ev): -7.2172 -7.2172 -6.1633 -6.1633 -6.1633 -6.1633 -6.1605 -6.1605 -2.1058 -2.1058 -2.1058 -2.1058 -1.4824 -1.4824 -1.4824 -1.4824 -1.4793 -1.4793 -0.6154 -0.6154 -0.5719 -0.5719 -0.5719 -0.5719 -0.3901 -0.3901 -0.3901 -0.3901 -0.3489 -0.3489 -0.2673 -0.2673 -0.2039 -0.2039 -0.2039 -0.2039 -0.1653 -0.1653 -0.0229 -0.0229 -0.0229 -0.0229 0.1506 0.1506 0.1540 0.1540 0.1540 0.1540 1.0783 1.0783 1.0783 1.0783 1.7014 1.7014 3.5168 3.5168 3.5340 3.5340 3.5340 3.5340 3.5953 3.5953 3.6063 3.6063 3.6063 3.6063 5.6209 5.6209 5.6811 5.6811 5.6811 5.6811 7.3976 7.3976 9.1358 9.1358 9.1639 9.1639 9.1639 9.1639 9.4700 9.4700 9.9689 9.9689 9.9689 9.9689 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 0.2000 ( 5794 PWs) bands (ev): -7.1318 -7.1318 -6.2713 -6.2713 -6.1627 -6.1627 -6.1610 -6.1610 -2.1232 -2.1232 -2.0954 -2.0954 -1.5106 -1.5106 -1.4732 -1.4732 -1.4599 -1.4599 -0.5993 -0.5993 -0.5794 -0.5794 -0.5451 -0.5451 -0.4360 -0.4360 -0.4131 -0.4131 -0.3340 -0.3340 -0.2548 -0.2548 -0.2474 -0.2474 -0.1762 -0.1762 -0.1601 -0.1601 -0.0483 -0.0483 -0.0142 -0.0142 0.0700 0.0700 0.1621 0.1621 0.1995 0.1995 1.0638 1.0638 1.3496 1.3496 1.8928 1.8928 3.3483 3.3483 3.3665 3.3665 3.3947 3.3947 3.4114 3.4114 3.7544 3.7544 3.7635 3.7635 4.9028 4.9028 5.4196 5.4196 5.4488 5.4488 8.2390 8.2390 9.3042 9.3042 9.6593 9.6593 9.6816 9.6816 9.7623 9.7623 10.3162 10.3162 10.4030 10.4030 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 0.4000 ( 5802 PWs) bands (ev): -6.9099 -6.9099 -6.5311 -6.5311 -6.1615 -6.1615 -6.1603 -6.1603 -2.1461 -2.1461 -2.0851 -2.0851 -1.5382 -1.5382 -1.4593 -1.4593 -1.4362 -1.4362 -0.5919 -0.5919 -0.5836 -0.5836 -0.5068 -0.5068 -0.4973 -0.4973 -0.4441 -0.4441 -0.3340 -0.3340 -0.2657 -0.2657 -0.2289 -0.2289 -0.1810 -0.1810 -0.1090 -0.1090 -0.0756 -0.0756 -0.0238 -0.0238 0.0086 0.0086 0.1956 0.1956 0.2738 0.2738 1.0374 1.0374 1.5454 1.5454 2.6390 2.6390 3.0724 3.0724 3.0835 3.0835 3.1099 3.1099 3.2261 3.2261 3.7712 3.7712 4.1929 4.1929 4.2007 4.2007 4.8909 4.8909 4.9028 4.9028 9.4340 9.4340 9.7436 9.7436 10.0680 10.0680 10.7393 10.7393 10.8817 10.8818 10.8942 10.8943 11.2278 11.2283 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 0.2000 0.2000 ( 5820 PWs) bands (ev): -7.0519 -7.0517 -6.2697 -6.2692 -6.2507 -6.2505 -6.1699 -6.1694 -2.1277 -2.1155 -2.1154 -2.0860 -1.5280 -1.4940 -1.4842 -1.4774 -1.4533 -1.4413 -0.6012 -0.5861 -0.5843 -0.5645 -0.5459 -0.5228 -0.4644 -0.4566 -0.4315 -0.3974 -0.3357 -0.3303 -0.2742 -0.2442 -0.2441 -0.2218 -0.2043 -0.1911 -0.1748 -0.1296 -0.0583 -0.0322 -0.0257 -0.0137 0.0684 0.0755 0.0882 0.0990 0.1793 0.2311 1.1616 1.1829 1.4818 1.4829 1.9044 1.9077 2.8693 2.8921 3.3771 3.3926 3.5312 3.5504 3.5897 3.5924 3.7932 3.8158 3.8624 3.8665 4.2555 4.2634 5.1717 5.1821 5.5476 5.5611 8.6338 8.6378 9.5703 9.5704 9.7830 9.7883 9.9115 9.9378 10.1928 10.2072 10.5334 10.5415 10.9924 11.0003 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 0.2000 0.4000 ( 5827 PWs) bands (ev): -6.8452 -6.8449 -6.4973 -6.4968 -6.2340 -6.2334 -6.1899 -6.1892 -2.1450 -2.1307 -2.1023 -2.0812 -1.5485 -1.5098 -1.4703 -1.4619 -1.4388 -1.4236 -0.6052 -0.5822 -0.5737 -0.5534 -0.5326 -0.5198 -0.5009 -0.4743 -0.4433 -0.4371 -0.3363 -0.3160 -0.2784 -0.2683 -0.2422 -0.2163 -0.1976 -0.1730 -0.1253 -0.0973 -0.0685 -0.0547 -0.0264 -0.0206 -0.0050 0.0217 0.1050 0.1362 0.1971 0.2528 1.1469 1.1802 1.5218 1.5455 2.3463 2.3520 2.7557 2.7713 2.9478 2.9585 3.3118 3.3214 3.6618 3.6767 3.8345 3.8383 3.9996 4.0046 4.3305 4.3522 4.6455 4.6629 5.1255 5.1481 9.5600 9.5640 10.0390 10.0455 10.4120 10.4177 10.4909 10.5180 11.0707 11.0949 11.1708 11.1829 11.1915 11.2070 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 0.4000 0.4000 ( 5820 PWs) bands (ev): -6.6786 -6.6782 -6.4309 -6.4305 -6.4005 -6.4001 -6.2604 -6.2596 -2.1275 -2.1232 -2.1145 -2.0901 -1.5407 -1.5076 -1.4633 -1.4594 -1.4277 -1.4241 -0.6006 -0.5758 -0.5581 -0.5575 -0.5484 -0.4944 -0.4859 -0.4794 -0.4452 -0.3872 -0.3522 -0.3024 -0.2978 -0.2845 -0.2571 -0.2351 -0.1972 -0.1585 -0.1227 -0.0813 -0.0590 -0.0460 -0.0383 -0.0273 -0.0069 0.0048 0.0293 0.0332 0.0873 0.1490 1.3852 1.4236 1.7436 1.7491 1.9252 1.9282 2.4414 2.4491 2.8794 2.8911 3.3066 3.3184 3.4419 3.4494 3.9378 3.9418 4.2686 4.2698 4.5934 4.5988 4.7185 4.7443 5.1622 5.1802 9.8681 9.8788 10.1480 10.1606 10.4668 10.4732 10.7347 10.7349 11.4942 11.5024 11.7133 11.7238 11.9364 11.9673 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 = 0.2000 0.2000 0.2000 ( 5815 PWs) bands (ev): -6.9776 -6.9776 -6.2687 -6.2677 -6.2665 -6.2665 -6.2363 -6.2363 -2.1229 -2.1229 -2.1131 -2.0851 -1.5187 -1.5187 -1.4711 -1.4569 -1.4569 -1.4345 -0.6143 -0.5745 -0.5745 -0.5666 -0.5283 -0.5283 -0.4602 -0.4602 -0.4492 -0.3881 -0.3339 -0.3339 -0.2609 -0.2609 -0.2281 -0.2117 -0.2117 -0.1770 -0.1547 -0.1547 -0.0524 -0.0293 -0.0293 -0.0177 0.0687 0.0687 0.1034 0.1059 0.1446 0.1446 1.3302 1.3366 1.3366 1.3468 1.7713 1.7713 3.1914 3.1914 3.1987 3.2113 3.2178 3.2178 3.7096 3.7096 3.9334 3.9334 3.9995 3.9995 4.0137 4.0203 5.3532 5.3532 5.3848 5.4041 8.7108 8.7108 9.6704 9.6704 9.8284 9.8284 9.8357 9.8375 10.9600 10.9600 11.1038 11.1038 11.1046 11.1191 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 = 0.2000 0.2000 0.4000 ( 5816 PWs) bands (ev): -6.7869 -6.7867 -6.4717 -6.4710 -6.2643 -6.2636 -6.2381 -6.2381 -2.1379 -2.1196 -2.1058 -2.0811 -1.5387 -1.5058 -1.4697 -1.4449 -1.4402 -1.4208 -0.6189 -0.5784 -0.5572 -0.5541 -0.5356 -0.5206 -0.4937 -0.4497 -0.4465 -0.4175 -0.3353 -0.3189 -0.2783 -0.2687 -0.2221 -0.2199 -0.1941 -0.1709 -0.1152 -0.0873 -0.0514 -0.0506 -0.0250 -0.0223 -0.0029 0.0227 0.1053 0.1227 0.1982 0.2083 1.0585 1.0835 1.3014 1.3150 1.9884 1.9895 2.7173 2.7183 3.0715 3.0723 3.2684 3.2898 3.8953 3.9080 4.0606 4.0626 4.2048 4.2340 4.3641 4.3650 4.9484 4.9530 4.9891 5.0159 9.2884 9.2922 9.9003 9.9035 10.3105 10.3176 10.4479 10.4484 11.2370 11.2373 11.4584 11.4709 11.6357 11.6515 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 = 0.2000 0.4000 0.4000 ( 5816 PWs) bands (ev): -6.6383 -6.6380 -6.4267 -6.4264 -6.3971 -6.3966 -6.2908 -6.2900 -2.1169 -2.1142 -2.1038 -2.0857 -1.5218 -1.5025 -1.4479 -1.4469 -1.4263 -1.4206 -0.6166 -0.5859 -0.5763 -0.5708 -0.5061 -0.4722 -0.4644 -0.4561 -0.4220 -0.3831 -0.3378 -0.3165 -0.2793 -0.2489 -0.2293 -0.2167 -0.1861 -0.1578 -0.0983 -0.0672 -0.0484 -0.0468 -0.0223 -0.0027 0.0040 0.0127 0.0398 0.0471 0.1222 0.1812 1.0058 1.0248 1.3283 1.3285 1.4586 1.4611 2.0091 2.0144 3.3920 3.4005 3.8685 3.8757 3.8932 3.8946 4.3562 4.3582 4.4391 4.4418 4.6199 4.6234 4.7810 4.8052 5.1138 5.1283 9.3210 9.3215 9.9072 9.9090 9.9264 9.9276 10.1165 10.1265 11.6332 11.6343 11.7108 11.7289 11.9410 11.9597 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 = 0.4000 0.4000 0.4000 ( 5836 PWs) bands (ev): -6.5384 -6.5384 -6.4210 -6.4202 -6.4191 -6.4191 -6.3456 -6.3456 -2.0961 -2.0961 -2.0891 -2.0811 -1.4891 -1.4891 -1.4260 -1.4255 -1.4255 -1.4162 -0.6202 -0.5981 -0.5963 -0.5963 -0.4417 -0.4378 -0.4378 -0.4008 -0.4008 -0.3845 -0.2979 -0.2979 -0.2260 -0.2260 -0.1713 -0.1713 -0.1682 -0.1509 -0.0339 -0.0339 -0.0103 -0.0103 -0.0050 0.0003 0.0359 0.0359 0.0967 0.1086 0.1493 0.1493 0.7711 0.7711 0.7750 0.7831 0.9196 0.9196 1.3387 1.3387 4.2640 4.2662 4.2715 4.2715 4.6292 4.6292 4.6715 4.6715 4.6852 4.6852 4.6939 4.7017 5.0060 5.0060 5.0416 5.0480 8.8372 8.8372 9.2707 9.2707 9.2707 9.2757 9.3341 9.3341 12.0208 12.0208 12.0366 12.0434 12.1834 12.1834 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 6.1309 ev ! total energy = -629.50806834 Ry Harris-Foulkes estimate = -629.50806815 Ry estimated scf accuracy < 8.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -302.27966095 Ry hartree contribution = 217.48632432 Ry xc contribution = -185.06107735 Ry ewald contribution = -359.65365436 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file Zn3CdS4.save init_run : 6.70s CPU 15.63s WALL ( 1 calls) electrons : 109.83s CPU 113.08s WALL ( 1 calls) Called by init_run: wfcinit : 2.20s CPU 3.34s WALL ( 1 calls) potinit : 0.67s CPU 1.78s WALL ( 1 calls) Called by electrons: c_bands : 73.97s CPU 75.15s WALL ( 12 calls) sum_band : 18.32s CPU 18.86s WALL ( 12 calls) v_of_rho : 0.55s CPU 1.11s WALL ( 12 calls) v_h : 0.14s CPU 0.15s WALL ( 12 calls) v_xc : 0.41s CPU 0.85s WALL ( 12 calls) newd : 18.06s CPU 18.35s WALL ( 12 calls) mix_rho : 0.48s CPU 1.30s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.19s WALL ( 250 calls) cegterg : 70.85s CPU 71.83s WALL ( 120 calls) Called by sum_band: sum_band:bec : 1.64s CPU 1.66s WALL ( 120 calls) addusdens : 8.08s CPU 8.11s WALL ( 12 calls) Called by *egterg: h_psi : 32.63s CPU 33.75s WALL ( 506 calls) s_psi : 6.43s CPU 6.44s WALL ( 506 calls) g_psi : 0.06s CPU 0.06s WALL ( 376 calls) cdiaghg : 21.41s CPU 21.34s WALL ( 486 calls) cegterg:over : 5.20s CPU 5.15s WALL ( 376 calls) cegterg:upda : 1.39s CPU 1.48s WALL ( 376 calls) cegterg:last : 0.70s CPU 0.73s WALL ( 120 calls) Called by h_psi: h_psi:vloc : 21.33s CPU 21.57s WALL ( 506 calls) h_psi:vnl : 11.25s CPU 12.09s WALL ( 506 calls) add_vuspsi : 4.80s CPU 4.96s WALL ( 506 calls) General routines calbec : 8.80s CPU 9.42s WALL ( 626 calls) fft : 1.25s CPU 2.06s WALL ( 366 calls) ffts : 0.07s CPU 0.07s WALL ( 96 calls) fftw : 21.95s CPU 22.49s WALL ( 129084 calls) interpolate : 0.33s CPU 0.33s WALL ( 96 calls) Parallel routines fft_scatter : 16.09s CPU 15.94s WALL ( 129546 calls) PWSCF : 2m 5.42s CPU 2m41.55s WALL This run was terminated on: 7: 5:42 29Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=