Program PWSCF v.5.1.1 starts on 29Oct2015 at 3:42:57 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 66 43 12 2811 1524 228 Max 68 44 13 2816 1540 235 Sum 3181 2109 593 135043 73447 11075 bravais-lattice index = 14 lattice parameter (alat) = 12.0376 a.u. unit-cell volume = 1744.2744 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 66.00 number of Kohn-Sham states= 80 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 276.0000 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)= 12.037555 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 Se read from file: /home/autes/Pseudo/Se_MT_PBE.UPF MD5 check sum: 8b5aa0a73ac3f20b8f2ba32420215307 Pseudo is Norm-conserving, Zval = 6.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Using radial grid of 1211 points, 3 beta functions with: l(1) = 0 l(2) = 1 l(3) = 1 PseudoPot. # 2 for Ca read from file: /home/autes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 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 Se 6.00 78.96000 Se( 1.00) Ca 10.00 40.07800 Ca( 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: 135043 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 73447 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.49 Mb ( 400, 80) NL pseudopotentials 0.50 Mb ( 200, 164) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2814) G-vector shells 0.00 Mb ( 652) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.95 Mb ( 400, 320) Each subspace H/S matrix 1.56 Mb ( 320, 320) Each matrix 0.40 Mb ( 164, 2, 80) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 65.98172, renormalised to 66.00000 Starting wfc are 98 randomized atomic wfcs total cpu time spent up to now is 45.7 secs per-process dynamical memory: 53.3 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 10.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.89E-04, avg # of iterations = 6.6 total cpu time spent up to now is 72.5 secs total energy = -450.01404715 Ry Harris-Foulkes estimate = -450.13887597 Ry estimated scf accuracy < 0.40402782 Ry iteration # 2 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.12E-04, avg # of iterations = 2.8 total cpu time spent up to now is 80.1 secs total energy = -450.02153508 Ry Harris-Foulkes estimate = -450.04813641 Ry estimated scf accuracy < 0.09532593 Ry iteration # 3 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.44E-04, avg # of iterations = 10.1 total cpu time spent up to now is 97.7 secs total energy = -450.04786094 Ry Harris-Foulkes estimate = -450.05517533 Ry estimated scf accuracy < 0.02078304 Ry iteration # 4 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 3.15E-05, avg # of iterations = 9.6 total cpu time spent up to now is 111.7 secs total energy = -450.05296129 Ry Harris-Foulkes estimate = -450.05248115 Ry estimated scf accuracy < 0.00693985 Ry iteration # 5 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.05E-05, avg # of iterations = 8.3 total cpu time spent up to now is 123.0 secs total energy = -450.05390123 Ry Harris-Foulkes estimate = -450.05360291 Ry estimated scf accuracy < 0.00089711 Ry iteration # 6 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 3 eigenvalues not converged ethr = 1.36E-06, avg # of iterations = 11.0 total cpu time spent up to now is 138.7 secs total energy = -450.05374953 Ry Harris-Foulkes estimate = -450.05404007 Ry estimated scf accuracy < 0.00066606 Ry iteration # 7 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 3 eigenvalues not converged ethr = 1.01E-06, avg # of iterations = 5.0 total cpu time spent up to now is 148.2 secs total energy = -450.05383794 Ry Harris-Foulkes estimate = -450.05383979 Ry estimated scf accuracy < 0.00003529 Ry iteration # 8 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 5.35E-08, avg # of iterations = 6.9 total cpu time spent up to now is 163.3 secs total energy = -450.05386412 Ry Harris-Foulkes estimate = -450.05387279 Ry estimated scf accuracy < 0.00001214 Ry iteration # 9 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.84E-08, avg # of iterations = 4.8 total cpu time spent up to now is 174.5 secs total energy = -450.05386734 Ry Harris-Foulkes estimate = -450.05387272 Ry estimated scf accuracy < 0.00000901 Ry iteration # 10 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.36E-08, avg # of iterations = 4.5 total cpu time spent up to now is 184.1 secs total energy = -450.05386951 Ry Harris-Foulkes estimate = -450.05386951 Ry estimated scf accuracy < 0.00000005 Ry iteration # 11 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.65E-11, avg # of iterations = 5.7 total cpu time spent up to now is 198.8 secs total energy = -450.05386964 Ry Harris-Foulkes estimate = -450.05386963 Ry estimated scf accuracy < 0.00000001 Ry iteration # 12 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.56E-11, avg # of iterations = 5.2 total cpu time spent up to now is 209.9 secs total energy = -450.05386963 Ry Harris-Foulkes estimate = -450.05386965 Ry estimated scf accuracy < 0.00000004 Ry iteration # 13 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.56E-11, avg # of iterations = 5.0 total cpu time spent up to now is 221.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9093 PWs) bands (ev): -36.4615 -36.4615 -36.4590 -36.4590 -36.4590 -36.4590 -17.7557 -17.7557 -17.7557 -17.7557 -17.7331 -17.7331 -17.4129 -17.4129 -17.3814 -17.3814 -17.3814 -17.3814 -17.3429 -17.3429 -17.3429 -17.3429 -17.3358 -17.3358 -7.9824 -7.9824 -7.4638 -7.4638 -7.4638 -7.4638 -7.4629 -7.4629 -2.4648 -2.4648 -2.4648 -2.4648 -2.1427 -2.1427 -2.1161 -2.1161 -2.1161 -2.1161 -0.2967 -0.2967 1.4758 1.4758 1.4758 1.4758 2.0278 2.0278 2.0278 2.0278 2.1362 2.1362 2.6913 2.6913 2.6938 2.6938 2.8566 2.8566 2.8566 2.8566 3.0028 3.0028 3.0028 3.0028 5.0032 5.0032 6.4135 6.4135 6.4135 6.4135 6.4209 6.4209 6.8059 6.8059 7.9152 7.9152 7.9153 7.9153 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 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 ( 9158 PWs) bands (ev): -36.4612 -36.4612 -36.4594 -36.4594 -36.4591 -36.4591 -17.7577 -17.7577 -17.7511 -17.7511 -17.7358 -17.7358 -17.4091 -17.4091 -17.3854 -17.3854 -17.3804 -17.3804 -17.3457 -17.3457 -17.3411 -17.3411 -17.3366 -17.3366 -7.9213 -7.9213 -7.5300 -7.5300 -7.4652 -7.4652 -7.4621 -7.4621 -2.4694 -2.4694 -2.4630 -2.4630 -2.1470 -2.1470 -2.1176 -2.1176 -2.1125 -2.1125 -0.2118 -0.2118 1.5038 1.5038 1.6285 1.6285 1.9157 1.9157 2.0045 2.0045 2.0633 2.0633 2.4730 2.4730 2.5477 2.5477 2.7575 2.7575 2.8373 2.8373 2.8746 2.8746 3.0384 3.0384 5.6540 5.6540 6.5537 6.5537 6.5800 6.5800 6.5828 6.5828 7.2980 7.2980 7.7815 7.7815 7.9714 7.9714 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 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 ( 9122 PWs) bands (ev): -36.4607 -36.4607 -36.4599 -36.4599 -36.4590 -36.4590 -17.7579 -17.7579 -17.7454 -17.7454 -17.7408 -17.7408 -17.4033 -17.4033 -17.3908 -17.3908 -17.3797 -17.3797 -17.3478 -17.3478 -17.3391 -17.3391 -17.3381 -17.3381 -7.8247 -7.8247 -7.6321 -7.6321 -7.4659 -7.4659 -7.4616 -7.4616 -2.4731 -2.4731 -2.4617 -2.4617 -2.1511 -2.1511 -2.1174 -2.1174 -2.1101 -2.1101 -0.1153 -0.1153 1.5170 1.5170 1.8342 1.8342 1.9529 1.9529 2.0030 2.0030 2.0673 2.0673 2.1070 2.1070 2.1460 2.1460 2.7216 2.7216 2.8185 2.8185 2.8790 2.8790 3.0693 3.0693 6.7039 6.7039 6.7568 6.7568 6.7575 6.7575 6.7981 6.7981 7.4103 7.4103 7.4846 7.4846 8.0333 8.0333 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 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 ( 9182 PWs) bands (ev): -36.4609 -36.4609 -36.4595 -36.4595 -36.4593 -36.4593 -17.7580 -17.7544 -17.7531 -17.7475 -17.7391 -17.7372 -17.4060 -17.4056 -17.3872 -17.3854 -17.3841 -17.3807 -17.3479 -17.3457 -17.3442 -17.3403 -17.3353 -17.3352 -7.8693 -7.8686 -7.5324 -7.5315 -7.5094 -7.5076 -7.4738 -7.4701 -2.4700 -2.4679 -2.4672 -2.4614 -2.1510 -2.1463 -2.1181 -2.1163 -2.1125 -2.1099 -0.1700 -0.1675 1.5058 1.5616 1.5696 1.5853 1.6570 1.7297 1.9735 2.0863 2.0983 2.1971 2.3793 2.3971 2.5595 2.6172 2.6872 2.7724 2.8132 2.8148 2.8427 2.8600 3.0071 3.0185 5.9746 5.9781 6.6533 6.6541 6.8465 6.8484 6.9126 6.9138 7.6641 7.6682 7.7793 7.7845 7.9745 7.9836 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 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 ( 9206 PWs) bands (ev): -36.4605 -36.4605 -36.4599 -36.4599 -36.4593 -36.4593 -17.7572 -17.7550 -17.7473 -17.7456 -17.7442 -17.7402 -17.4013 -17.4000 -17.3911 -17.3904 -17.3839 -17.3813 -17.3496 -17.3471 -17.3438 -17.3418 -17.3346 -17.3335 -7.7897 -7.7883 -7.6071 -7.6059 -7.5027 -7.5010 -7.4875 -7.4862 -2.4714 -2.4704 -2.4653 -2.4612 -2.1534 -2.1476 -2.1178 -2.1155 -2.1109 -2.1083 -0.1237 -0.1194 1.4335 1.4521 1.5281 1.5652 1.6665 1.6955 2.0450 2.0915 2.1068 2.1340 2.2921 2.3028 2.5253 2.5918 2.7056 2.7660 2.7909 2.8010 2.8285 2.8467 2.9991 3.0167 6.6140 6.6240 6.7511 6.7667 7.1456 7.1482 7.2617 7.2758 7.4796 7.4922 7.5575 7.5807 8.0176 8.0212 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 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 ( 9220 PWs) bands (ev): -36.4599 -36.4599 -36.4599 -36.4599 -36.4599 -36.4599 -17.7526 -17.7526 -17.7502 -17.7502 -17.7423 -17.7423 -17.3960 -17.3960 -17.3925 -17.3925 -17.3856 -17.3856 -17.3490 -17.3490 -17.3443 -17.3443 -17.3319 -17.3319 -7.7398 -7.7398 -7.5536 -7.5536 -7.5526 -7.5526 -7.5382 -7.5382 -2.4690 -2.4690 -2.4644 -2.4644 -2.1503 -2.1503 -2.1151 -2.1151 -2.1092 -2.1092 -0.1279 -0.1279 1.2563 1.2563 1.5106 1.5106 1.5917 1.5917 2.1841 2.1841 2.2095 2.2095 2.2428 2.2428 2.5938 2.5938 2.8133 2.8133 2.8509 2.8509 2.8803 2.8803 2.9375 2.9375 6.7159 6.7159 7.0282 7.0282 7.2881 7.2881 7.2925 7.2925 7.7388 7.7388 7.9981 7.9981 8.0046 8.0047 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 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 ( 9228 PWs) bands (ev): -36.4607 -36.4607 -36.4595 -36.4595 -36.4595 -36.4595 -17.7561 -17.7538 -17.7538 -17.7461 -17.7402 -17.7402 -17.4033 -17.4033 -17.3869 -17.3869 -17.3864 -17.3818 -17.3509 -17.3509 -17.3415 -17.3356 -17.3356 -17.3350 -7.8264 -7.8264 -7.5403 -7.5403 -7.5097 -7.5069 -7.5069 -7.5059 -2.4682 -2.4682 -2.4670 -2.4616 -2.1488 -2.1488 -2.1157 -2.1134 -2.1134 -2.1093 -0.1685 -0.1685 1.4078 1.4294 1.4482 1.4482 1.5277 1.5277 2.2214 2.2214 2.2237 2.3273 2.3872 2.3872 2.5972 2.5972 2.6389 2.7305 2.8500 2.8500 2.8831 2.8831 3.0256 3.0373 6.1261 6.1261 6.9169 6.9236 6.9236 6.9256 7.0749 7.0749 7.9062 7.9062 7.9087 7.9092 7.9092 7.9162 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 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 ( 9182 PWs) bands (ev): -36.4603 -36.4603 -36.4599 -36.4599 -36.4595 -36.4595 -17.7553 -17.7541 -17.7489 -17.7460 -17.7441 -17.7420 -17.3998 -17.3993 -17.3902 -17.3897 -17.3859 -17.3826 -17.3539 -17.3526 -17.3402 -17.3356 -17.3353 -17.3323 -7.7654 -7.7642 -7.5891 -7.5881 -7.5221 -7.5218 -7.5069 -7.5051 -2.4689 -2.4677 -2.4654 -2.4612 -2.1507 -2.1468 -2.1155 -2.1117 -2.1116 -2.1080 -0.1674 -0.1645 1.3129 1.3182 1.3475 1.3481 1.4180 1.4262 2.2191 2.2653 2.3821 2.4072 2.5031 2.5339 2.5669 2.6396 2.6993 2.7666 2.7954 2.8255 2.8724 2.8886 2.9885 3.0108 6.3856 6.3867 6.9201 6.9332 7.3185 7.3282 7.3485 7.3640 7.6278 7.6290 7.9861 7.9873 8.0374 8.0458 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 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 ( 9184 PWs) bands (ev): -36.4599 -36.4599 -36.4599 -36.4599 -36.4599 -36.4599 -17.7526 -17.7526 -17.7495 -17.7495 -17.7438 -17.7438 -17.3981 -17.3981 -17.3895 -17.3895 -17.3860 -17.3860 -17.3560 -17.3560 -17.3371 -17.3371 -17.3317 -17.3317 -7.7344 -7.7344 -7.5512 -7.5512 -7.5500 -7.5500 -7.5429 -7.5429 -2.4659 -2.4659 -2.4632 -2.4632 -2.1469 -2.1469 -2.1120 -2.1120 -2.1086 -2.1086 -0.2063 -0.2063 1.1572 1.1572 1.2381 1.2381 1.2944 1.2944 2.4217 2.4217 2.5267 2.5267 2.5767 2.5767 2.6899 2.6899 2.8181 2.8181 2.8674 2.8674 2.9057 2.9057 2.9455 2.9455 6.1410 6.1410 7.4086 7.4086 7.4550 7.4550 7.4694 7.4694 7.9249 7.9250 8.0468 8.0468 8.0629 8.0629 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 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 ( 9328 PWs) bands (ev): -36.4599 -36.4599 -36.4599 -36.4599 -36.4599 -36.4599 -17.7529 -17.7529 -17.7471 -17.7471 -17.7471 -17.7471 -17.3993 -17.3993 -17.3871 -17.3871 -17.3871 -17.3871 -17.3598 -17.3598 -17.3326 -17.3326 -17.3326 -17.3326 -7.7286 -7.7286 -7.5485 -7.5485 -7.5485 -7.5485 -7.5470 -7.5470 -2.4626 -2.4626 -2.4626 -2.4626 -2.1437 -2.1437 -2.1086 -2.1086 -2.1086 -2.1086 -0.2764 -0.2764 1.0609 1.0609 1.0609 1.0609 1.1213 1.1213 2.6217 2.6217 2.7468 2.7468 2.7468 2.7468 2.7680 2.7680 2.8856 2.8856 2.8856 2.8856 2.9699 2.9699 2.9699 2.9699 5.7403 5.7403 7.6445 7.6445 7.6497 7.6497 7.6497 7.6497 8.1729 8.1729 8.1896 8.1896 8.1896 8.1897 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.0257 ev ! total energy = -450.05386964 Ry Harris-Foulkes estimate = -450.05386964 Ry estimated scf accuracy < 1.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -241.58087586 Ry hartree contribution = 146.16661386 Ry xc contribution = -100.31157588 Ry ewald contribution = -254.32803175 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file Ca3ZnSe4.save init_run : 8.85s CPU 18.76s WALL ( 1 calls) electrons : 172.00s CPU 176.39s WALL ( 1 calls) Called by init_run: wfcinit : 2.41s CPU 3.45s WALL ( 1 calls) potinit : 0.49s CPU 1.55s WALL ( 1 calls) Called by electrons: c_bands : 151.27s CPU 153.55s WALL ( 14 calls) sum_band : 14.50s CPU 14.87s WALL ( 14 calls) v_of_rho : 0.40s CPU 1.08s WALL ( 14 calls) v_h : 0.02s CPU 0.02s WALL ( 14 calls) v_xc : 0.38s CPU 0.74s WALL ( 14 calls) newd : 5.87s CPU 6.01s WALL ( 14 calls) mix_rho : 0.48s CPU 1.34s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.17s CPU 0.23s WALL ( 290 calls) cegterg : 148.08s CPU 150.26s WALL ( 140 calls) Called by sum_band: sum_band:bec : 0.84s CPU 0.89s WALL ( 140 calls) addusdens : 2.45s CPU 2.45s WALL ( 14 calls) Called by *egterg: h_psi : 61.48s CPU 63.05s WALL ( 1106 calls) s_psi : 5.33s CPU 5.63s WALL ( 1106 calls) g_psi : 0.14s CPU 0.14s WALL ( 956 calls) cdiaghg : 60.24s CPU 60.18s WALL ( 1086 calls) cegterg:over : 9.85s CPU 9.65s WALL ( 956 calls) cegterg:upda : 4.17s CPU 4.41s WALL ( 956 calls) cegterg:last : 1.32s CPU 1.36s WALL ( 141 calls) Called by h_psi: h_psi:vloc : 50.42s CPU 51.10s WALL ( 1106 calls) h_psi:vnl : 10.97s CPU 11.79s WALL ( 1106 calls) add_vuspsi : 4.30s CPU 4.64s WALL ( 1106 calls) General routines calbec : 8.62s CPU 9.04s WALL ( 1246 calls) fft : 0.93s CPU 1.77s WALL ( 428 calls) ffts : 0.11s CPU 0.11s WALL ( 112 calls) fftw : 55.32s CPU 55.87s WALL ( 161840 calls) interpolate : 0.26s CPU 0.27s WALL ( 112 calls) Parallel routines fft_scatter : 32.20s CPU 32.56s WALL ( 162380 calls) PWSCF : 3m11.05s CPU 3m48.99s WALL This run was terminated on: 3:46:45 29Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=