Program PWSCF v.5.1.1 starts on 29Oct2015 at 3: 4:46 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 57 38 10 2256 1218 184 Max 59 39 11 2259 1238 193 Sum 2749 1829 517 108383 58893 9045 bravais-lattice index = 14 lattice parameter (alat) = 11.1872 a.u. unit-cell volume = 1400.1083 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 70.00 number of Kohn-Sham states= 84 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)= 11.187178 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: 108383 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 58893 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.41 Mb ( 316, 84) NL pseudopotentials 0.40 Mb ( 158, 164) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2259) G-vector shells 0.00 Mb ( 513) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.62 Mb ( 316, 336) Each subspace H/S matrix 1.72 Mb ( 336, 336) Each matrix 0.42 Mb ( 164, 2, 84) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 69.98459, renormalised to 70.00000 Starting wfc are 102 randomized atomic wfcs total cpu time spent up to now is 41.2 secs per-process dynamical memory: 50.3 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.40E-04, avg # of iterations = 6.3 total cpu time spent up to now is 63.0 secs total energy = -596.21470302 Ry Harris-Foulkes estimate = -596.28130996 Ry estimated scf accuracy < 0.23198193 Ry iteration # 2 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.31E-04, avg # of iterations = 1.2 total cpu time spent up to now is 68.9 secs total energy = -596.20699566 Ry Harris-Foulkes estimate = -596.22662481 Ry estimated scf accuracy < 0.06426589 Ry iteration # 3 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.18E-05, avg # of iterations = 4.5 total cpu time spent up to now is 78.0 secs total energy = -596.21955889 Ry Harris-Foulkes estimate = -596.21998059 Ry estimated scf accuracy < 0.00620558 Ry iteration # 4 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.87E-06, avg # of iterations = 6.5 total cpu time spent up to now is 86.7 secs total energy = -596.22052314 Ry Harris-Foulkes estimate = -596.21999411 Ry estimated scf accuracy < 0.00221504 Ry iteration # 5 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.16E-06, avg # of iterations = 8.8 total cpu time spent up to now is 98.3 secs total energy = -596.22073980 Ry Harris-Foulkes estimate = -596.22077632 Ry estimated scf accuracy < 0.00016009 Ry iteration # 6 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.29E-07, avg # of iterations = 4.1 total cpu time spent up to now is 105.9 secs total energy = -596.22076849 Ry Harris-Foulkes estimate = -596.22076102 Ry estimated scf accuracy < 0.00003122 Ry iteration # 7 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.46E-08, avg # of iterations = 3.9 total cpu time spent up to now is 116.0 secs total energy = -596.22077590 Ry Harris-Foulkes estimate = -596.22078452 Ry estimated scf accuracy < 0.00002118 Ry iteration # 8 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.03E-08, avg # of iterations = 2.0 total cpu time spent up to now is 122.2 secs total energy = -596.22077671 Ry Harris-Foulkes estimate = -596.22077762 Ry estimated scf accuracy < 0.00000298 Ry iteration # 9 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.26E-09, avg # of iterations = 4.0 total cpu time spent up to now is 130.8 secs total energy = -596.22077761 Ry Harris-Foulkes estimate = -596.22077757 Ry estimated scf accuracy < 0.00000011 Ry iteration # 10 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.52E-10, avg # of iterations = 3.8 total cpu time spent up to now is 139.8 secs total energy = -596.22077762 Ry Harris-Foulkes estimate = -596.22077764 Ry estimated scf accuracy < 0.00000006 Ry iteration # 11 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.21E-11, avg # of iterations = 4.0 total cpu time spent up to now is 149.6 secs total energy = -596.22077764 Ry Harris-Foulkes estimate = -596.22077764 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.31E-11, avg # of iterations = 4.9 total cpu time spent up to now is 160.6 secs total energy = -596.22077764 Ry Harris-Foulkes estimate = -596.22077765 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.31E-11, avg # of iterations = 3.4 total cpu time spent up to now is 168.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7249 PWs) bands (ev): -35.1057 -35.1057 -16.4202 -16.4202 -16.0468 -16.0468 -16.0468 -16.0468 -7.8588 -7.8588 -6.9846 -6.9846 -6.9833 -6.9833 -6.9833 -6.9833 -1.7447 -1.7447 -1.7447 -1.7447 -1.6894 -1.6894 -1.5922 -1.5922 -1.5922 -1.5922 -1.5269 -1.5269 -1.4374 -1.4374 -1.3763 -1.3763 -1.3763 -1.3763 -1.3758 -1.3758 -1.2635 -1.2635 -1.2635 -1.2635 -1.1390 -1.1390 -1.1256 -1.1256 -1.1256 -1.1256 0.0151 0.0151 0.0151 0.0151 2.0584 2.0584 2.7334 2.7334 2.8124 2.8124 2.8124 2.8124 3.0138 3.0138 3.0138 3.0138 3.1205 3.1205 4.2260 4.2260 4.5691 4.5691 4.5691 4.5691 5.8133 5.8133 7.5679 7.5679 7.5822 7.5822 7.5822 7.5822 7.6163 7.6163 7.6163 7.6163 10.1555 10.1555 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 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 ( 7360 PWs) bands (ev): -35.1058 -35.1058 -16.4205 -16.4205 -16.0473 -16.0473 -16.0469 -16.0469 -7.7555 -7.7555 -7.1134 -7.1134 -6.9841 -6.9841 -6.9817 -6.9817 -1.7447 -1.7447 -1.7254 -1.7254 -1.6862 -1.6862 -1.6283 -1.6283 -1.6084 -1.6084 -1.5096 -1.5096 -1.4520 -1.4520 -1.3942 -1.3942 -1.3695 -1.3695 -1.3353 -1.3353 -1.2852 -1.2852 -1.2603 -1.2603 -1.2008 -1.2008 -1.1318 -1.1318 -1.0977 -1.0977 0.0696 0.0696 0.4143 0.4143 2.0856 2.0856 2.4623 2.4623 2.5559 2.5559 2.6296 2.6296 2.6844 2.6844 3.1209 3.1209 3.2605 3.2605 3.7248 3.7248 4.2413 4.2413 4.4303 4.4303 6.9784 6.9784 7.7203 7.7203 8.0135 8.0135 8.2131 8.2131 8.2186 8.2186 8.3227 8.3227 10.0591 10.0592 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 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 ( 7368 PWs) bands (ev): -35.1058 -35.1058 -16.4206 -16.4206 -16.0477 -16.0477 -16.0468 -16.0468 -7.5734 -7.5734 -7.3215 -7.3215 -6.9836 -6.9836 -6.9803 -6.9803 -1.7372 -1.7372 -1.6979 -1.6979 -1.6840 -1.6840 -1.6593 -1.6593 -1.6507 -1.6507 -1.4866 -1.4866 -1.4443 -1.4443 -1.4257 -1.4257 -1.3595 -1.3595 -1.3076 -1.3076 -1.2879 -1.2879 -1.2593 -1.2593 -1.2553 -1.2553 -1.1237 -1.1237 -1.0744 -1.0744 0.1357 0.1357 1.0426 1.0426 1.7155 1.7155 2.1928 2.1928 2.4126 2.4126 2.4351 2.4351 2.4769 2.4769 3.2024 3.2024 3.3587 3.3587 3.3764 3.3764 4.1220 4.1220 4.3079 4.3079 7.9710 7.9710 8.4108 8.4108 8.4915 8.4915 8.9106 8.9106 9.0210 9.0210 9.0232 9.0233 9.4736 10.0787 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 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 ( 7395 PWs) bands (ev): -35.1058 -35.1058 -16.4207 -16.4206 -16.0475 -16.0475 -16.0471 -16.0470 -7.6626 -7.6620 -7.1045 -7.1041 -7.0872 -7.0858 -6.9979 -6.9952 -1.7506 -1.7267 -1.7262 -1.7004 -1.6945 -1.6918 -1.6469 -1.6333 -1.6316 -1.5762 -1.5293 -1.4992 -1.4582 -1.4492 -1.3909 -1.3832 -1.3646 -1.3610 -1.3478 -1.3159 -1.2919 -1.2741 -1.2639 -1.2588 -1.2012 -1.1950 -1.1819 -1.1760 -1.1259 -1.0809 0.2556 0.3101 0.4466 0.4772 1.7798 1.7840 2.1127 2.2289 2.2849 2.3271 2.7618 2.7695 2.8727 2.9143 2.9471 3.0615 3.3848 3.4286 3.6796 3.7520 4.0934 4.1327 4.3988 4.4072 7.2958 7.3194 8.1377 8.1506 8.2514 8.2765 8.4325 8.4384 8.5488 8.5536 9.1640 9.1683 9.6303 9.6497 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 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 ( 7398 PWs) bands (ev): -35.1058 -35.1058 -16.4208 -16.4208 -16.0478 -16.0477 -16.0471 -16.0471 -7.4990 -7.4975 -7.2794 -7.2789 -7.0691 -7.0674 -7.0191 -7.0184 -1.7446 -1.7233 -1.7156 -1.7101 -1.6883 -1.6673 -1.6604 -1.6392 -1.6299 -1.6289 -1.5145 -1.4969 -1.4502 -1.4259 -1.4250 -1.4013 -1.3552 -1.3428 -1.3257 -1.3008 -1.2856 -1.2686 -1.2641 -1.2624 -1.2456 -1.2387 -1.1796 -1.1710 -1.1168 -1.0750 0.2977 0.3515 0.8139 0.8254 1.3176 1.3895 1.8476 1.9011 2.2522 2.3044 2.6657 2.7451 2.9517 2.9528 3.0826 3.1911 3.4104 3.4572 3.7396 3.8603 3.9157 4.0335 4.2252 4.2359 8.1679 8.2260 8.3150 8.3422 8.8067 8.8198 8.8543 8.8968 9.2639 9.2795 9.2967 9.3194 9.6296 9.6595 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 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 ( 7380 PWs) bands (ev): -35.1058 -35.1058 -16.4208 -16.4208 -16.0479 -16.0479 -16.0471 -16.0471 -7.3608 -7.3608 -7.2178 -7.2178 -7.2159 -7.2159 -7.0755 -7.0755 -1.7270 -1.7270 -1.7269 -1.7269 -1.6731 -1.6731 -1.6571 -1.6571 -1.5718 -1.5718 -1.5473 -1.5473 -1.4276 -1.4276 -1.4130 -1.4130 -1.3277 -1.3277 -1.2983 -1.2983 -1.2818 -1.2818 -1.2698 -1.2698 -1.2258 -1.2258 -1.2229 -1.2229 -1.1216 -1.1216 0.6229 0.6229 0.6447 0.6447 0.9774 0.9774 1.6868 1.6868 2.2456 2.2456 2.8478 2.8478 2.8595 2.8595 3.4537 3.4537 3.5327 3.5327 3.8855 3.8855 4.1296 4.1296 4.1571 4.1571 8.2697 8.2697 8.2881 8.2881 8.7964 8.7964 8.8808 8.8808 9.4527 9.4527 9.5953 9.5953 9.6763 9.6763 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 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 ( 7394 PWs) bands (ev): -35.1058 -35.1058 -16.4207 -16.4207 -16.0474 -16.0474 -16.0473 -16.0473 -7.5797 -7.5797 -7.1024 -7.1024 -7.1018 -7.1009 -7.0710 -7.0710 -1.7571 -1.7306 -1.7086 -1.7086 -1.6898 -1.6898 -1.6570 -1.6215 -1.6215 -1.5778 -1.5112 -1.5112 -1.4566 -1.4566 -1.3735 -1.3735 -1.3663 -1.3645 -1.3205 -1.3205 -1.2773 -1.2681 -1.2681 -1.2603 -1.2027 -1.2027 -1.1767 -1.1554 -1.1299 -1.1299 0.3191 0.3394 0.3394 0.3870 1.3663 1.3663 2.1097 2.1097 2.3779 2.4747 2.4747 2.5124 3.3310 3.3310 3.3840 3.3840 3.3981 3.4566 3.5931 3.5931 4.2061 4.2061 4.3791 4.3909 7.2151 7.2151 8.0391 8.0560 8.0560 8.0597 8.8997 8.8997 9.2965 9.2965 9.3129 9.3165 9.9752 9.9753 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 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 ( 7354 PWs) bands (ev): -35.1057 -35.1057 -16.4208 -16.4208 -16.0477 -16.0476 -16.0472 -16.0472 -7.4350 -7.4334 -7.2515 -7.2514 -7.0996 -7.0993 -7.0748 -7.0735 -1.7531 -1.7367 -1.7273 -1.7173 -1.6768 -1.6518 -1.6336 -1.6292 -1.6216 -1.6018 -1.5290 -1.4919 -1.4543 -1.4494 -1.3926 -1.3772 -1.3637 -1.3439 -1.3122 -1.2802 -1.2614 -1.2594 -1.2584 -1.2515 -1.2481 -1.2382 -1.1799 -1.1773 -1.1119 -1.1005 0.2070 0.2426 0.5392 0.5501 0.8518 0.9010 1.9651 1.9713 2.3441 2.4307 2.9475 3.0685 3.2540 3.3127 3.3418 3.3990 3.5750 3.5926 3.8281 3.9189 3.9670 4.0634 4.2252 4.2360 7.6285 7.6519 7.9720 7.9915 8.5977 8.6042 8.8853 8.9136 9.0845 9.0848 9.3689 9.3740 9.7506 9.7614 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 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 ( 7384 PWs) bands (ev): -35.1058 -35.1058 -16.4209 -16.4209 -16.0478 -16.0478 -16.0474 -16.0474 -7.3151 -7.3151 -7.2140 -7.2140 -7.2124 -7.2124 -7.1126 -7.1126 -1.7461 -1.7461 -1.7404 -1.7404 -1.6456 -1.6456 -1.6220 -1.6220 -1.5875 -1.5875 -1.5216 -1.5216 -1.4498 -1.4498 -1.3823 -1.3823 -1.3460 -1.3460 -1.2655 -1.2655 -1.2553 -1.2553 -1.2423 -1.2423 -1.2283 -1.2283 -1.2055 -1.2055 -1.1186 -1.1186 0.3172 0.3172 0.3309 0.3309 0.3892 0.3892 1.7763 1.7763 2.7413 2.7413 3.3435 3.3435 3.3751 3.3751 3.5326 3.5326 3.8305 3.8305 3.9411 3.9411 4.1312 4.1312 4.1654 4.1654 7.6169 7.6169 7.6255 7.6255 7.8479 7.8479 8.8435 8.8435 9.2366 9.2366 9.6843 9.6843 9.9665 9.9669 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 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 ( 7400 PWs) bands (ev): -35.1058 -35.1058 -16.4210 -16.4210 -16.0477 -16.0477 -16.0477 -16.0477 -7.2106 -7.2106 -7.2095 -7.2095 -7.2091 -7.2091 -7.2091 -7.2091 -1.7536 -1.7536 -1.7536 -1.7536 -1.6172 -1.6172 -1.6172 -1.6172 -1.5667 -1.5667 -1.5221 -1.5221 -1.4478 -1.4478 -1.3624 -1.3624 -1.3624 -1.3624 -1.2437 -1.2437 -1.2437 -1.2437 -1.2208 -1.2208 -1.1668 -1.1668 -1.1668 -1.1668 -1.1560 -1.1560 0.0562 0.0562 0.0791 0.0791 0.0791 0.0791 1.5517 1.5517 3.4599 3.4599 3.4599 3.4599 3.8762 3.8762 4.0131 4.0131 4.0287 4.0287 4.0287 4.0287 4.1718 4.1718 4.1718 4.1718 6.9700 6.9700 6.9700 6.9700 6.9839 6.9839 8.9587 8.9587 8.9587 8.9587 10.1962 10.1962 10.2494 10.2494 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 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 5.3099 ev ! total energy = -596.22077765 Ry Harris-Foulkes estimate = -596.22077765 Ry estimated scf accuracy < 2.8E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -332.97879965 Ry hartree contribution = 220.98613316 Ry xc contribution = -170.39777719 Ry ewald contribution = -313.83033397 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file CaZn3Se4.save init_run : 6.44s CPU 17.37s WALL ( 1 calls) electrons : 124.41s CPU 127.68s WALL ( 1 calls) Called by init_run: wfcinit : 2.36s CPU 3.41s WALL ( 1 calls) potinit : 0.30s CPU 1.43s WALL ( 1 calls) Called by electrons: c_bands : 106.27s CPU 107.73s WALL ( 14 calls) sum_band : 12.88s CPU 13.11s WALL ( 14 calls) v_of_rho : 0.32s CPU 0.99s WALL ( 14 calls) v_h : 0.09s CPU 0.09s WALL ( 14 calls) v_xc : 0.23s CPU 0.61s WALL ( 14 calls) newd : 5.05s CPU 5.12s WALL ( 14 calls) mix_rho : 0.34s CPU 1.25s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.11s CPU 0.16s WALL ( 290 calls) cegterg : 103.66s CPU 104.91s WALL ( 140 calls) Called by sum_band: sum_band:bec : 0.88s CPU 0.92s WALL ( 140 calls) addusdens : 1.96s CPU 1.97s WALL ( 14 calls) Called by *egterg: h_psi : 48.14s CPU 49.43s WALL ( 796 calls) s_psi : 4.35s CPU 4.39s WALL ( 796 calls) g_psi : 0.09s CPU 0.09s WALL ( 646 calls) cdiaghg : 35.74s CPU 35.63s WALL ( 776 calls) cegterg:over : 7.54s CPU 7.38s WALL ( 646 calls) cegterg:upda : 2.29s CPU 2.46s WALL ( 646 calls) cegterg:last : 0.97s CPU 1.01s WALL ( 140 calls) Called by h_psi: h_psi:vloc : 39.05s CPU 39.69s WALL ( 796 calls) h_psi:vnl : 9.03s CPU 9.62s WALL ( 796 calls) add_vuspsi : 3.41s CPU 3.65s WALL ( 796 calls) General routines calbec : 7.50s CPU 7.79s WALL ( 936 calls) fft : 0.64s CPU 1.41s WALL ( 428 calls) ffts : 0.06s CPU 0.06s WALL ( 112 calls) fftw : 44.00s CPU 44.38s WALL ( 153024 calls) interpolate : 0.16s CPU 0.18s WALL ( 112 calls) Parallel routines fft_scatter : 26.10s CPU 25.35s WALL ( 153564 calls) PWSCF : 2m17.61s CPU 2m55.57s WALL This run was terminated on: 3: 7:40 29Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=