Program PWSCF v.5.1.1 starts on 30Oct2015 at 9:40:39 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 Cr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 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 88 37 10 4324 1201 184 Max 89 38 11 4328 1222 193 Sum 4237 1813 517 207685 58077 9045 bravais-lattice index = 14 lattice parameter (alat) = 10.7979 a.u. unit-cell volume = 1258.9753 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 74.00 number of Kohn-Sham states= 88 kinetic-energy cutoff = 49.0000 Ry charge density cutoff = 457.0000 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)= 10.797894 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 Cr read from file: /home/autes/Pseudo/Cr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 5eb7f017135fb502322d448d1515490d Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1183 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 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. # 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 Cr 14.00 51.99610 Cr( 1.00) Se 6.00 78.96000 Se( 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: 207685 G-vectors FFT dimensions: ( 75, 75, 75) Smooth grid: 58077 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.42 Mb ( 316, 88) NL pseudopotentials 0.40 Mb ( 158, 164) Each V/rho on FFT grid 0.17 Mb ( 11250) Each G-vector array 0.03 Mb ( 4328) G-vector shells 0.01 Mb ( 900) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.70 Mb ( 316, 352) Each subspace H/S matrix 1.89 Mb ( 352, 352) Each matrix 0.44 Mb ( 164, 2, 88) Arrays for rho mixing 1.37 Mb ( 11250, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 73.98867, renormalised to 74.00000 Starting wfc are 106 randomized atomic wfcs total cpu time spent up to now is 41.7 secs per-process dynamical memory: 56.9 Mb Self-consistent Calculation iteration # 1 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 total cpu time spent up to now is 51.7 secs total energy = -695.47549515 Ry Harris-Foulkes estimate = -695.82921791 Ry estimated scf accuracy < 0.83009159 Ry iteration # 2 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.12E-03, avg # of iterations = 4.4 total cpu time spent up to now is 61.6 secs total energy = -695.29252678 Ry Harris-Foulkes estimate = -696.14937042 Ry estimated scf accuracy < 6.00905655 Ry iteration # 3 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.12E-03, avg # of iterations = 4.3 total cpu time spent up to now is 70.7 secs total energy = -695.76910463 Ry Harris-Foulkes estimate = -695.78133476 Ry estimated scf accuracy < 0.10168035 Ry iteration # 4 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.37E-04, avg # of iterations = 2.0 total cpu time spent up to now is 77.4 secs total energy = -695.77103347 Ry Harris-Foulkes estimate = -695.77339732 Ry estimated scf accuracy < 0.02621531 Ry iteration # 5 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.54E-05, avg # of iterations = 3.7 total cpu time spent up to now is 85.4 secs total energy = -695.77288787 Ry Harris-Foulkes estimate = -695.77376232 Ry estimated scf accuracy < 0.00324520 Ry iteration # 6 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.39E-06, avg # of iterations = 4.7 total cpu time spent up to now is 95.3 secs total energy = -695.77387087 Ry Harris-Foulkes estimate = -695.77409942 Ry estimated scf accuracy < 0.00294573 Ry iteration # 7 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.98E-06, avg # of iterations = 1.0 total cpu time spent up to now is 101.6 secs total energy = -695.77365248 Ry Harris-Foulkes estimate = -695.77391283 Ry estimated scf accuracy < 0.00131821 Ry iteration # 8 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.78E-06, avg # of iterations = 2.9 total cpu time spent up to now is 108.9 secs total energy = -695.77381009 Ry Harris-Foulkes estimate = -695.77381657 Ry estimated scf accuracy < 0.00006294 Ry iteration # 9 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.51E-08, avg # of iterations = 3.4 total cpu time spent up to now is 116.6 secs total energy = -695.77381960 Ry Harris-Foulkes estimate = -695.77381818 Ry estimated scf accuracy < 0.00000241 Ry iteration # 10 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.25E-09, avg # of iterations = 4.0 total cpu time spent up to now is 125.9 secs total energy = -695.77381975 Ry Harris-Foulkes estimate = -695.77382061 Ry estimated scf accuracy < 0.00001036 Ry iteration # 11 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.25E-09, avg # of iterations = 3.1 total cpu time spent up to now is 133.6 secs total energy = -695.77382054 Ry Harris-Foulkes estimate = -695.77382031 Ry estimated scf accuracy < 0.00000039 Ry iteration # 12 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.22E-10, avg # of iterations = 3.5 total cpu time spent up to now is 141.7 secs total energy = -695.77382077 Ry Harris-Foulkes estimate = -695.77382062 Ry estimated scf accuracy < 0.00000008 Ry iteration # 13 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.08E-10, avg # of iterations = 2.4 total cpu time spent up to now is 148.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7153 PWs) bands (ev): -64.5124 -64.5124 -36.5868 -36.5868 -35.5625 -35.5625 -35.5625 -35.5625 -7.4990 -7.4990 -6.5381 -6.5381 -6.5368 -6.5368 -6.5368 -6.5368 -0.9538 -0.9538 -0.9538 -0.9538 -0.8967 -0.8967 -0.8098 -0.8098 -0.8098 -0.8098 -0.7290 -0.7290 -0.6325 -0.6325 -0.5869 -0.5869 -0.5809 -0.5809 -0.5809 -0.5809 -0.4470 -0.4470 -0.4470 -0.4470 -0.3319 -0.3319 -0.3319 -0.3319 -0.3182 -0.3182 0.7487 0.7487 0.7487 0.7487 1.8424 1.8424 3.3263 3.3263 3.3263 3.3263 3.3383 3.3383 3.4855 3.4855 3.5011 3.5011 3.5011 3.5011 4.5916 4.5916 4.8404 4.8404 4.8404 4.8404 6.4695 6.4695 6.4695 6.4695 7.1450 7.1450 7.5532 7.5532 7.6317 7.6317 7.6317 7.6317 9.3720 9.3720 9.3720 9.3720 9.3776 9.3776 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 1.0000 1.0000 0.1075 0.1075 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 ( 7268 PWs) bands (ev): -64.5125 -64.5125 -36.5869 -36.5869 -35.5626 -35.5626 -35.5626 -35.5626 -7.3754 -7.3754 -6.6968 -6.6968 -6.5364 -6.5364 -6.5339 -6.5339 -0.9552 -0.9552 -0.9361 -0.9361 -0.8796 -0.8796 -0.8544 -0.8544 -0.8083 -0.8083 -0.7127 -0.7127 -0.6565 -0.6565 -0.6137 -0.6137 -0.5779 -0.5779 -0.5214 -0.5214 -0.4742 -0.4742 -0.4478 -0.4478 -0.3763 -0.3763 -0.3268 -0.3268 -0.2988 -0.2988 0.8336 0.8336 1.0881 1.0881 1.9639 1.9639 2.9516 2.9516 3.1329 3.1329 3.2329 3.2329 3.2770 3.2770 3.5243 3.5243 3.6613 3.6613 3.9969 3.9969 4.5479 4.5479 4.6917 4.6917 6.5497 6.5497 6.8300 6.8300 7.1934 7.1934 7.5369 7.5369 7.5629 7.5629 8.5611 8.5611 9.3998 9.3998 9.9858 9.9859 9.9951 9.9951 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 1.0000 1.0000 0.0034 0.0034 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 ( 7256 PWs) bands (ev): -64.5125 -64.5125 -36.5869 -36.5869 -35.5626 -35.5626 -35.5626 -35.5626 -7.0860 -7.0860 -7.0217 -7.0217 -6.5348 -6.5348 -6.5314 -6.5314 -0.9442 -0.9442 -0.9276 -0.9276 -0.8884 -0.8884 -0.8632 -0.8632 -0.8294 -0.8294 -0.6927 -0.6927 -0.6554 -0.6554 -0.6352 -0.6352 -0.5679 -0.5679 -0.5002 -0.5002 -0.4752 -0.4752 -0.4313 -0.4313 -0.4275 -0.4275 -0.3220 -0.3220 -0.2745 -0.2745 0.9546 0.9546 1.4581 1.4581 2.1836 2.1836 2.5525 2.5525 2.9514 2.9514 3.0791 3.0791 3.1002 3.1002 3.3068 3.3068 3.6699 3.6699 3.7949 3.7949 4.3884 4.3884 4.5340 4.5340 6.6239 6.6239 7.0904 7.0904 7.2713 7.2713 7.4244 7.4244 7.4401 7.4401 9.4746 9.4746 9.5735 9.5735 10.2154 10.2154 10.5187 10.5187 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 0.8691 0.8691 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 ( 7303 PWs) bands (ev): -64.5125 -64.5125 -36.5869 -36.5869 -35.5626 -35.5626 -35.5626 -35.5626 -7.2646 -7.2642 -6.6794 -6.6787 -6.6621 -6.6607 -6.5567 -6.5539 -0.9598 -0.9360 -0.9237 -0.9204 -0.8878 -0.8806 -0.8588 -0.8471 -0.8215 -0.8136 -0.7111 -0.6974 -0.6667 -0.6453 -0.6243 -0.5832 -0.5813 -0.5715 -0.5533 -0.5109 -0.4763 -0.4673 -0.4533 -0.4505 -0.3773 -0.3761 -0.3685 -0.3553 -0.3199 -0.2841 0.9632 1.0484 1.1210 1.1556 1.9150 1.9346 2.4818 2.5972 3.0209 3.0977 3.1931 3.2265 3.3326 3.3551 3.5277 3.5858 3.7472 3.7572 3.7872 3.8621 4.3340 4.3381 4.7358 4.7397 6.7742 6.7760 6.7973 6.8142 7.2519 7.2527 7.3399 7.3622 7.7627 7.7694 8.8305 8.8628 9.8008 9.8079 10.0977 10.1121 10.1999 10.2196 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 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 ( 7312 PWs) bands (ev): -64.5125 -64.5125 -36.5869 -36.5869 -35.5627 -35.5627 -35.5626 -35.5626 -7.0079 -7.0067 -6.9522 -6.9514 -6.6169 -6.6153 -6.6029 -6.6019 -0.9506 -0.9227 -0.9088 -0.9021 -0.9016 -0.8821 -0.8698 -0.8645 -0.8283 -0.8091 -0.7147 -0.6823 -0.6576 -0.6452 -0.6365 -0.6074 -0.5771 -0.5641 -0.5083 -0.5044 -0.4766 -0.4712 -0.4445 -0.4414 -0.4108 -0.4108 -0.3830 -0.3409 -0.3233 -0.2871 1.0091 1.0794 1.3176 1.3521 1.9038 1.9309 2.3976 2.4679 2.6204 2.7253 2.8466 2.8606 3.4961 3.5206 3.7441 3.7595 3.7791 3.8270 3.9062 3.9877 4.1162 4.1836 4.5356 4.5542 6.7428 6.7793 7.0554 7.0635 7.1604 7.1647 7.4535 7.4559 7.6008 7.6287 9.6488 9.7385 10.0885 10.1059 10.4284 10.4350 10.4702 10.4851 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 0.9887 0.9795 0.0373 0.0274 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 ( 7316 PWs) bands (ev): -64.5125 -64.5125 -36.5870 -36.5870 -35.5627 -35.5627 -35.5626 -35.5626 -6.8172 -6.8172 -6.8108 -6.8108 -6.8101 -6.8101 -6.7434 -6.7434 -0.9315 -0.9315 -0.9144 -0.9144 -0.8682 -0.8682 -0.8597 -0.8597 -0.7897 -0.7897 -0.7357 -0.7357 -0.6236 -0.6236 -0.6113 -0.6113 -0.5725 -0.5725 -0.5086 -0.5086 -0.4675 -0.4675 -0.4486 -0.4486 -0.4311 -0.4311 -0.3835 -0.3835 -0.3568 -0.3568 1.2260 1.2260 1.2667 1.2667 1.5705 1.5705 2.2662 2.2662 2.7304 2.7304 3.1760 3.1760 3.2244 3.2244 3.2313 3.2313 4.1953 4.1953 4.2358 4.2358 4.2471 4.2471 4.6518 4.6518 6.9233 6.9233 6.9997 6.9997 7.2207 7.2207 7.6315 7.6315 7.6471 7.6471 9.6535 9.6535 9.6605 9.6605 10.1740 10.1740 11.3052 11.3052 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 0.9998 0.9998 0.0005 0.0005 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 ( 7310 PWs) bands (ev): -64.5125 -64.5125 -36.5869 -36.5869 -35.5627 -35.5627 -35.5626 -35.5626 -7.1675 -7.1675 -6.6742 -6.6742 -6.6741 -6.6725 -6.6469 -6.6469 -0.9638 -0.9203 -0.9154 -0.9154 -0.8915 -0.8915 -0.8479 -0.8245 -0.8245 -0.8216 -0.6903 -0.6903 -0.6530 -0.6530 -0.6062 -0.5923 -0.5923 -0.5640 -0.5190 -0.5190 -0.4698 -0.4698 -0.4555 -0.4483 -0.3918 -0.3918 -0.3392 -0.3360 -0.3197 -0.3197 0.9421 0.9734 0.9734 1.0149 1.7000 1.7000 2.4157 2.4157 3.0427 3.0653 3.0653 3.0966 3.4789 3.4789 3.7545 3.7705 3.7705 3.7737 4.0007 4.0007 4.5389 4.5389 4.6977 4.7066 6.8809 6.8809 6.8896 6.8960 7.1248 7.1248 7.6452 7.6452 7.6751 7.6755 8.5267 8.5267 9.7563 9.7793 9.7793 9.7829 10.4300 10.4300 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 1.0000 1.0000 0.3470 0.3470 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 ( 7296 PWs) bands (ev): -64.5125 -64.5125 -36.5869 -36.5869 -35.5626 -35.5626 -35.5626 -35.5626 -6.9477 -6.9463 -6.8997 -6.8992 -6.6688 -6.6680 -6.6493 -6.6480 -0.9574 -0.9254 -0.9193 -0.9150 -0.8746 -0.8703 -0.8582 -0.8379 -0.8270 -0.7772 -0.7160 -0.6634 -0.6551 -0.6432 -0.6212 -0.5984 -0.5822 -0.5692 -0.5033 -0.4920 -0.4853 -0.4551 -0.4334 -0.4203 -0.4121 -0.4107 -0.3788 -0.3455 -0.2927 -0.2910 0.7860 0.8221 1.0303 1.0584 1.4697 1.5093 2.0073 2.0141 3.0139 3.0495 3.3053 3.3804 3.7803 3.8071 3.8300 3.8597 3.9944 4.0600 4.1327 4.1554 4.2709 4.3106 4.5386 4.5415 6.8781 6.8980 6.9621 6.9848 7.2397 7.2397 7.5459 7.5628 7.6369 7.6471 9.0658 9.1092 9.4939 9.5124 9.9285 9.9465 11.1130 11.1311 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 1.0000 0.9999 0.0001 0.0001 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 ( 7292 PWs) bands (ev): -64.5125 -64.5125 -36.5869 -36.5869 -35.5626 -35.5626 -35.5626 -35.5626 -6.8062 -6.8062 -6.8027 -6.8027 -6.8021 -6.8021 -6.7385 -6.7385 -0.9456 -0.9456 -0.9300 -0.9300 -0.8568 -0.8568 -0.8320 -0.8320 -0.7674 -0.7674 -0.6923 -0.6923 -0.6371 -0.6371 -0.5982 -0.5982 -0.5779 -0.5779 -0.4946 -0.4946 -0.4355 -0.4355 -0.4191 -0.4191 -0.4058 -0.4058 -0.3679 -0.3679 -0.3286 -0.3286 0.8307 0.8307 0.8528 0.8528 0.9613 0.9613 1.6881 1.6881 3.6386 3.6386 3.6581 3.6581 3.7314 3.7314 3.7978 3.7978 4.2479 4.2479 4.3243 4.3243 4.3675 4.3675 4.6786 4.6786 6.8784 6.8784 7.1135 7.1135 7.3603 7.3603 7.6352 7.6352 7.6520 7.6520 9.0372 9.0372 9.0540 9.0540 9.1801 9.1801 10.9750 10.9750 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 0.5483 0.5483 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 ( 7208 PWs) bands (ev): -64.5125 -64.5125 -36.5868 -36.5868 -35.5625 -35.5625 -35.5625 -35.5625 -6.7953 -6.7953 -6.7940 -6.7940 -6.7940 -6.7940 -6.7339 -6.7339 -0.9480 -0.9480 -0.9480 -0.9480 -0.8336 -0.8336 -0.8336 -0.8336 -0.7241 -0.7241 -0.6720 -0.6720 -0.6250 -0.6250 -0.5868 -0.5868 -0.5868 -0.5868 -0.4701 -0.4701 -0.4125 -0.4125 -0.4125 -0.4125 -0.3284 -0.3284 -0.3284 -0.3284 -0.2750 -0.2750 0.5140 0.5140 0.5215 0.5215 0.5215 0.5215 1.3570 1.3570 3.9303 3.9303 4.0215 4.0215 4.0215 4.0215 4.3542 4.3542 4.3542 4.3542 4.5730 4.5730 4.7577 4.7577 4.7577 4.7577 7.0089 7.0089 7.0089 7.0089 7.5692 7.5692 7.5692 7.5692 7.5767 7.5767 8.4744 8.4744 8.4866 8.4866 8.4866 8.4866 10.2868 10.2868 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 0.9996 0.9996 0.9996 0.9996 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 7.1162 ev ! total energy = -695.77382094 Ry Harris-Foulkes estimate = -695.77382078 Ry estimated scf accuracy < 1.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -400.76366971 Ry hartree contribution = 257.09447997 Ry xc contribution = -180.39424537 Ry ewald contribution = -371.70995871 Ry smearing contrib. (-TS) = -0.00042711 Ry convergence has been achieved in 13 iterations Writing output data file Zn3CrSe4.save init_run : 9.65s CPU 20.14s WALL ( 1 calls) electrons : 104.03s CPU 107.22s WALL ( 1 calls) Called by init_run: wfcinit : 2.71s CPU 3.81s WALL ( 1 calls) potinit : 0.56s CPU 1.48s WALL ( 1 calls) Called by electrons: c_bands : 80.75s CPU 82.04s WALL ( 13 calls) sum_band : 15.07s CPU 15.38s WALL ( 13 calls) v_of_rho : 0.55s CPU 1.23s WALL ( 14 calls) v_h : 0.02s CPU 0.03s WALL ( 14 calls) v_xc : 0.52s CPU 0.88s WALL ( 14 calls) newd : 7.88s CPU 7.94s WALL ( 14 calls) mix_rho : 0.55s CPU 1.38s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.17s WALL ( 270 calls) cegterg : 78.32s CPU 79.52s WALL ( 130 calls) Called by sum_band: sum_band:bec : 0.86s CPU 0.91s WALL ( 130 calls) addusdens : 3.33s CPU 3.36s WALL ( 13 calls) Called by *egterg: h_psi : 41.77s CPU 43.09s WALL ( 565 calls) s_psi : 3.69s CPU 3.76s WALL ( 565 calls) g_psi : 0.07s CPU 0.07s WALL ( 425 calls) cdiaghg : 21.55s CPU 21.49s WALL ( 555 calls) cegterg:over : 5.58s CPU 5.48s WALL ( 425 calls) cegterg:upda : 1.57s CPU 1.66s WALL ( 425 calls) cegterg:last : 0.88s CPU 0.91s WALL ( 130 calls) Called by h_psi: h_psi:vloc : 34.44s CPU 34.97s WALL ( 565 calls) h_psi:vnl : 7.25s CPU 7.99s WALL ( 565 calls) add_vuspsi : 2.88s CPU 3.07s WALL ( 565 calls) General routines calbec : 6.10s CPU 6.55s WALL ( 695 calls) fft : 1.11s CPU 1.69s WALL ( 418 calls) ffts : 0.07s CPU 0.07s WALL ( 108 calls) fftw : 39.18s CPU 39.67s WALL ( 132372 calls) interpolate : 0.28s CPU 0.30s WALL ( 108 calls) Parallel routines fft_scatter : 23.46s CPU 23.58s WALL ( 132898 calls) PWSCF : 2m 1.74s CPU 2m35.19s WALL This run was terminated on: 9:43:13 30Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=