Program PWSCF v.5.1.1 starts on 29Oct2015 at 8: 9: 6 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 112 31 8 6180 909 136 Max 113 32 9 6185 928 141 Sum 5385 1505 429 296699 44059 6667 bravais-lattice index = 14 lattice parameter (alat) = 10.2801 a.u. unit-cell volume = 1086.4086 (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)= 10.280109 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: 296699 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 44059 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.31 Mb ( 236, 86) NL pseudopotentials 0.49 Mb ( 118, 272) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.05 Mb ( 6182) G-vector shells 0.01 Mb ( 1156) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.24 Mb ( 236, 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 57.5 secs per-process dynamical memory: 63.0 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.50E-04, avg # of iterations = 2.9 total cpu time spent up to now is 77.5 secs total energy = -629.45671311 Ry Harris-Foulkes estimate = -629.53366129 Ry estimated scf accuracy < 0.24859359 Ry iteration # 2 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.45E-04, avg # of iterations = 2.0 total cpu time spent up to now is 85.2 secs total energy = -629.45434422 Ry Harris-Foulkes estimate = -629.47215010 Ry estimated scf accuracy < 0.05752795 Ry iteration # 3 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.99E-05, avg # of iterations = 4.4 total cpu time spent up to now is 95.4 secs total energy = -629.46465558 Ry Harris-Foulkes estimate = -629.46522751 Ry estimated scf accuracy < 0.00626754 Ry iteration # 4 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.70E-06, avg # of iterations = 3.2 total cpu time spent up to now is 103.9 secs total energy = -629.46539503 Ry Harris-Foulkes estimate = -629.46538799 Ry estimated scf accuracy < 0.00159276 Ry iteration # 5 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.21E-06, avg # of iterations = 2.3 total cpu time spent up to now is 111.3 secs total energy = -629.46550763 Ry Harris-Foulkes estimate = -629.46549317 Ry estimated scf accuracy < 0.00005717 Ry iteration # 6 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.94E-08, avg # of iterations = 4.0 total cpu time spent up to now is 122.7 secs total energy = -629.46553929 Ry Harris-Foulkes estimate = -629.46553631 Ry estimated scf accuracy < 0.00001375 Ry iteration # 7 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.91E-08, avg # of iterations = 2.0 total cpu time spent up to now is 129.8 secs total energy = -629.46554175 Ry Harris-Foulkes estimate = -629.46554044 Ry estimated scf accuracy < 0.00000406 Ry iteration # 8 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.63E-09, avg # of iterations = 3.1 total cpu time spent up to now is 140.4 secs total energy = -629.46554392 Ry Harris-Foulkes estimate = -629.46554387 Ry estimated scf accuracy < 0.00000279 Ry iteration # 9 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.87E-09, avg # of iterations = 2.0 total cpu time spent up to now is 148.5 secs total energy = -629.46554476 Ry Harris-Foulkes estimate = -629.46554423 Ry estimated scf accuracy < 0.00000021 Ry iteration # 10 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.96E-10, avg # of iterations = 3.0 total cpu time spent up to now is 158.9 secs total energy = -629.46554512 Ry Harris-Foulkes estimate = -629.46554483 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.82E-11, avg # of iterations = 2.1 total cpu time spent up to now is 166.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5497 PWs) bands (ev): -6.9035 -6.9035 -5.8229 -5.8229 -5.8229 -5.8229 -5.8191 -5.8191 -1.8133 -1.8133 -1.8133 -1.8133 -1.2265 -1.2265 -1.2265 -1.2265 -1.2173 -1.2173 -0.0900 -0.0900 -0.0045 -0.0045 -0.0045 -0.0045 0.1628 0.1628 0.1628 0.1628 0.2062 0.2062 0.3040 0.3040 0.3748 0.3748 0.3748 0.3748 0.4138 0.4138 0.5443 0.5443 0.5443 0.5443 0.7019 0.7019 0.7019 0.7019 0.7117 0.7117 1.7319 1.7319 1.7319 1.7319 1.7740 1.7740 3.9732 3.9732 3.9901 3.9901 3.9901 3.9901 4.0607 4.0607 4.0943 4.0943 4.0943 4.0943 6.3119 6.3119 6.3645 6.3645 6.3645 6.3645 8.2389 8.2389 9.6825 9.6825 9.6956 9.6956 9.6956 9.6956 10.3216 10.3216 10.3216 10.3216 10.8138 10.8138 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 ( 5542 PWs) bands (ev): -6.8107 -6.8107 -5.9358 -5.9358 -5.8226 -5.8226 -5.8205 -5.8205 -1.8431 -1.8431 -1.7967 -1.7967 -1.2676 -1.2676 -1.2126 -1.2126 -1.1938 -1.1938 -0.0751 -0.0751 -0.0167 -0.0167 0.0324 0.0324 0.0975 0.0975 0.1490 0.1490 0.2296 0.2296 0.3068 0.3068 0.3286 0.3286 0.3947 0.3947 0.4250 0.4250 0.5107 0.5107 0.5553 0.5553 0.6368 0.6368 0.7215 0.7215 0.7576 0.7576 1.7148 1.7148 1.7520 1.7520 2.2250 2.2250 3.8141 3.8141 3.8374 3.8374 3.8610 3.8610 3.9021 3.9021 4.2248 4.2248 4.2279 4.2279 5.5730 5.5730 6.0554 6.0554 6.0808 6.0808 9.0898 9.0898 9.8759 9.8759 10.2455 10.2455 10.2673 10.2673 10.5492 10.5492 10.7881 10.7881 11.2518 11.2518 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 ( 5530 PWs) bands (ev): -6.5588 -6.5588 -6.2227 -6.2227 -5.8218 -5.8218 -5.8210 -5.8210 -1.8837 -1.8837 -1.7820 -1.7820 -1.3029 -1.3029 -1.1953 -1.1953 -1.1640 -1.1640 -0.0697 -0.0697 -0.0317 -0.0317 0.0297 0.0297 0.0855 0.0855 0.1296 0.1296 0.2154 0.2154 0.2971 0.2971 0.3524 0.3524 0.3886 0.3886 0.4625 0.4625 0.4903 0.4903 0.5505 0.5505 0.5868 0.5868 0.7639 0.7639 0.8484 0.8484 1.6831 1.6831 1.7381 1.7381 3.2063 3.2063 3.5177 3.5177 3.5654 3.5654 3.6252 3.6252 3.6548 3.6548 4.3796 4.3796 4.7194 4.7194 4.7199 4.7199 5.4283 5.4283 5.4410 5.4410 10.2485 10.2485 10.4405 10.4405 10.8359 10.8359 11.2969 11.2969 11.5408 11.5408 11.5534 11.5534 11.7937 11.7937 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 ( 5517 PWs) bands (ev): -6.7243 -6.7242 -5.9318 -5.9314 -5.9158 -5.9154 -5.8311 -5.8308 -1.8503 -1.8320 -1.8300 -1.7818 -1.2922 -1.2397 -1.2379 -1.2202 -1.1835 -1.1680 -0.0631 -0.0631 -0.0403 0.0093 0.0301 0.0599 0.0663 0.0868 0.1402 0.1463 0.2265 0.2328 0.2802 0.3013 0.3360 0.3400 0.3702 0.3943 0.3953 0.4447 0.5099 0.5344 0.5345 0.5520 0.6422 0.6437 0.6500 0.6525 0.7460 0.7957 1.6838 1.7113 2.1074 2.1123 2.1401 2.1412 3.3075 3.3415 3.8960 3.9169 3.9977 4.0094 4.1658 4.1674 4.2030 4.2405 4.3210 4.3311 4.8453 4.8556 5.7622 5.7739 6.2078 6.2243 9.4731 9.4772 10.2610 10.2619 10.4283 10.4322 10.4663 10.4868 10.9063 10.9142 11.1604 11.1618 11.7977 11.7983 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 ( 5538 PWs) bands (ev): -6.4911 -6.4909 -6.1832 -6.1829 -5.8932 -5.8930 -5.8566 -5.8564 -1.8791 -1.8608 -1.8108 -1.7756 -1.3186 -1.2649 -1.2142 -1.2020 -1.1669 -1.1455 -0.0557 -0.0520 -0.0383 -0.0027 0.0260 0.0371 0.0573 0.0727 0.1207 0.1436 0.2230 0.2286 0.2814 0.2905 0.3293 0.3602 0.3646 0.3963 0.4481 0.4700 0.4941 0.5061 0.5428 0.5590 0.5719 0.5991 0.6653 0.7208 0.7449 0.8117 1.6579 1.7074 1.8628 1.9019 2.9006 2.9095 3.1598 3.1863 3.4522 3.4761 3.8220 3.8307 4.2347 4.2727 4.3650 4.3848 4.4169 4.4376 4.8956 4.9249 5.1071 5.1238 5.7224 5.7492 10.4083 10.4119 10.9437 10.9716 10.9976 11.0012 11.1842 11.1848 11.7333 11.7400 11.7541 11.7641 12.0012 12.0138 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 ( 5520 PWs) bands (ev): -6.3119 -6.3115 -6.0972 -6.0969 -6.0638 -6.0636 -5.9505 -5.9502 -1.8533 -1.8476 -1.8314 -1.7900 -1.3098 -1.2626 -1.2061 -1.2047 -1.1521 -1.1460 -0.0455 -0.0072 -0.0006 0.0141 0.0148 0.0262 0.0642 0.0761 0.1300 0.1468 0.1920 0.2423 0.2606 0.2702 0.3025 0.3267 0.3596 0.3843 0.4356 0.4796 0.5046 0.5046 0.5146 0.5454 0.5606 0.5709 0.5969 0.6153 0.6309 0.6674 1.8402 1.8895 2.3278 2.3286 2.3534 2.3553 3.0208 3.0286 3.3002 3.3150 3.7347 3.7437 3.8760 3.8839 4.4341 4.4451 4.9951 5.0126 5.0718 5.0788 5.1871 5.2223 5.7499 5.7729 10.7036 10.7118 10.9695 10.9815 11.2192 11.2279 11.6800 11.6839 12.3118 12.3127 12.3431 12.3504 12.7289 12.7710 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 ( 5521 PWs) bands (ev): -6.6446 -6.6446 -5.9313 -5.9303 -5.9286 -5.9286 -5.9030 -5.9030 -1.8421 -1.8421 -1.8307 -1.7816 -1.2787 -1.2787 -1.2222 -1.1891 -1.1891 -1.1603 -0.0560 -0.0519 -0.0519 0.0113 0.0460 0.0460 0.0891 0.0891 0.1247 0.1490 0.2251 0.2251 0.3027 0.3097 0.3097 0.3596 0.3596 0.3961 0.4107 0.4107 0.5239 0.5335 0.5335 0.5439 0.6405 0.6405 0.6790 0.6790 0.6837 0.6882 1.9092 1.9119 1.9119 1.9230 1.9732 1.9732 3.6853 3.6853 3.6916 3.7115 3.7639 3.7639 4.2004 4.2004 4.3990 4.3990 4.5005 4.5005 4.5180 4.5318 5.9835 5.9835 6.0081 6.0322 9.5203 9.5203 10.3785 10.3818 10.3819 10.3819 10.5610 10.5610 11.6252 11.6252 11.6259 11.6349 12.0651 12.0651 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 ( 5562 PWs) bands (ev): -6.4313 -6.4310 -6.1528 -6.1524 -5.9271 -5.9265 -5.9048 -5.9042 -1.8676 -1.8435 -1.8177 -1.7769 -1.3057 -1.2610 -1.2156 -1.1755 -1.1726 -1.1423 -0.0638 -0.0297 -0.0166 0.0107 0.0237 0.0239 0.0528 0.0890 0.1194 0.1605 0.2253 0.2351 0.2759 0.2836 0.3486 0.3493 0.3672 0.3908 0.4530 0.4809 0.5047 0.5151 0.5409 0.5589 0.5718 0.6001 0.6712 0.7130 0.7511 0.7662 1.5550 1.5746 1.6072 1.6269 2.4839 2.4850 3.2542 3.2560 3.6172 3.6203 3.6555 3.6846 4.5399 4.5404 4.5840 4.5951 4.6345 4.6764 4.9013 4.9053 5.4936 5.4975 5.5655 5.5999 10.0916 10.0953 10.6490 10.6543 11.0134 11.0176 11.2833 11.2996 11.8936 11.8996 12.2048 12.2219 12.3406 12.3533 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 ( 5546 PWs) bands (ev): -6.2750 -6.2748 -6.0931 -6.0928 -6.0600 -6.0599 -5.9736 -5.9734 -1.8363 -1.8333 -1.8172 -1.7853 -1.2837 -1.2570 -1.1869 -1.1834 -1.1515 -1.1426 -0.0540 -0.0092 0.0043 0.0049 0.0272 0.0491 0.0849 0.1038 0.1623 0.1626 0.2085 0.2490 0.2845 0.2949 0.3151 0.3423 0.3698 0.3862 0.4562 0.4938 0.5033 0.5166 0.5349 0.5645 0.5736 0.5829 0.6140 0.6259 0.6670 0.7151 1.4105 1.4412 1.8151 1.8152 1.8481 1.8484 2.4410 2.4473 3.9640 3.9835 4.3161 4.3180 4.4466 4.4487 4.9989 5.0064 5.0449 5.0508 5.1303 5.1309 5.2452 5.2784 5.6921 5.7110 10.0974 10.0981 10.6138 10.6140 10.6479 10.6559 11.1832 11.1971 12.3441 12.3477 12.4340 12.4486 12.5624 12.5698 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 ( 5562 PWs) bands (ev): -6.1839 -6.1839 -6.0875 -6.0867 -6.0852 -6.0852 -6.0099 -6.0099 -1.8050 -1.8050 -1.7959 -1.7805 -1.2382 -1.2382 -1.1567 -1.1514 -1.1514 -1.1382 -0.0495 -0.0186 -0.0186 -0.0134 0.1009 0.1009 0.1119 0.1677 0.1937 0.1937 0.2630 0.2630 0.3418 0.3418 0.3833 0.3839 0.3839 0.3884 0.5129 0.5129 0.5518 0.5518 0.5627 0.5819 0.6112 0.6112 0.6755 0.6888 0.6888 0.6981 1.1722 1.1722 1.1789 1.1853 1.2334 1.2334 1.6725 1.6725 4.9326 4.9329 4.9329 4.9367 5.1409 5.1409 5.1568 5.1568 5.2921 5.2921 5.3088 5.3097 5.5412 5.5412 5.5763 5.5855 9.5398 9.5398 9.9104 9.9104 9.9127 9.9136 10.5409 10.5409 12.6890 12.6968 12.6968 12.7115 12.8894 12.8895 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 7.9548 ev ! total energy = -629.46554540 Ry Harris-Foulkes estimate = -629.46554512 Ry estimated scf accuracy < 2.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -291.81122667 Ry hartree contribution = 213.64242364 Ry xc contribution = -185.24851536 Ry ewald contribution = -366.04822701 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file Zn3CdS4.save init_run : 9.03s CPU 22.50s WALL ( 1 calls) electrons : 105.47s CPU 109.67s WALL ( 1 calls) Called by init_run: wfcinit : 1.95s CPU 3.25s WALL ( 1 calls) potinit : 0.58s CPU 2.55s WALL ( 1 calls) Called by electrons: c_bands : 70.31s CPU 71.57s WALL ( 12 calls) sum_band : 18.09s CPU 18.75s WALL ( 12 calls) v_of_rho : 0.50s CPU 1.58s WALL ( 12 calls) v_h : 0.02s CPU 0.06s WALL ( 12 calls) v_xc : 0.47s CPU 0.85s WALL ( 12 calls) newd : 17.14s CPU 17.49s WALL ( 12 calls) mix_rho : 0.54s CPU 1.45s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.11s CPU 0.16s WALL ( 250 calls) cegterg : 67.14s CPU 68.21s WALL ( 120 calls) Called by sum_band: sum_band:bec : 1.65s CPU 1.68s WALL ( 120 calls) addusdens : 7.79s CPU 7.80s WALL ( 12 calls) Called by *egterg: h_psi : 31.02s CPU 32.14s WALL ( 475 calls) s_psi : 6.33s CPU 6.50s WALL ( 475 calls) g_psi : 0.06s CPU 0.05s WALL ( 345 calls) cdiaghg : 19.52s CPU 19.62s WALL ( 455 calls) cegterg:over : 5.09s CPU 5.02s WALL ( 345 calls) cegterg:upda : 1.20s CPU 1.29s WALL ( 345 calls) cegterg:last : 0.65s CPU 0.67s WALL ( 120 calls) Called by h_psi: h_psi:vloc : 20.08s CPU 20.42s WALL ( 475 calls) h_psi:vnl : 10.87s CPU 11.63s WALL ( 475 calls) add_vuspsi : 4.70s CPU 4.91s WALL ( 475 calls) General routines calbec : 8.54s CPU 8.96s WALL ( 595 calls) fft : 1.38s CPU 1.91s WALL ( 366 calls) ffts : 0.09s CPU 0.08s WALL ( 96 calls) fftw : 20.91s CPU 21.21s WALL ( 127352 calls) interpolate : 0.32s CPU 0.33s WALL ( 96 calls) Parallel routines fft_scatter : 14.52s CPU 14.62s WALL ( 127814 calls) PWSCF : 2m 1.75s CPU 2m53.29s WALL This run was terminated on: 8:11:55 29Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=