Program PWSCF v.5.1.1 starts on 30Oct2015 at 10:34:24 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 104 45 12 5576 1551 234 Max 105 46 13 5581 1575 241 Sum 5013 2161 609 267731 75037 11363 bravais-lattice index = 14 lattice parameter (alat) = 11.7503 a.u. unit-cell volume = 1622.3653 (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)= 11.750316 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 Te read from file: /home/autes/Pseudo/Te_MT_PBE.UPF MD5 check sum: 58ccb0a2ae5f507b1c31ab9daa3b9941 Pseudo is Norm-conserving, Zval = 6.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Using radial grid of 1245 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 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) Te 6.00 127.60000 Te( 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: 267731 G-vectors FFT dimensions: ( 80, 80, 80) Smooth grid: 75037 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.54 Mb ( 404, 88) NL pseudopotentials 0.62 Mb ( 202, 200) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.04 Mb ( 5579) G-vector shells 0.01 Mb ( 1043) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.17 Mb ( 404, 352) Each subspace H/S matrix 1.89 Mb ( 352, 352) Each matrix 0.54 Mb ( 200, 2, 88) Arrays for rho mixing 1.56 Mb ( 12800, 8) Initial potential from superposition of free atoms starting charge 73.98810, renormalised to 74.00000 Starting wfc are 106 randomized atomic wfcs total cpu time spent up to now is 38.4 secs per-process dynamical memory: 61.9 Mb Self-consistent Calculation iteration # 1 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 51.6 secs total energy = -684.60998703 Ry Harris-Foulkes estimate = -685.55328644 Ry estimated scf accuracy < 1.99911529 Ry iteration # 2 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.70E-03, avg # of iterations = 4.9 total cpu time spent up to now is 64.5 secs total energy = -684.93834926 Ry Harris-Foulkes estimate = -686.91349506 Ry estimated scf accuracy < 12.79660833 Ry iteration # 3 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.70E-03, avg # of iterations = 4.4 total cpu time spent up to now is 76.3 secs total energy = -685.45355923 Ry Harris-Foulkes estimate = -685.47933697 Ry estimated scf accuracy < 0.24694204 Ry iteration # 4 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.34E-04, avg # of iterations = 1.9 total cpu time spent up to now is 84.1 secs total energy = -685.45807349 Ry Harris-Foulkes estimate = -685.46356827 Ry estimated scf accuracy < 0.04643268 Ry iteration # 5 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.27E-05, avg # of iterations = 3.2 total cpu time spent up to now is 93.2 secs total energy = -685.46216069 Ry Harris-Foulkes estimate = -685.46182885 Ry estimated scf accuracy < 0.00720170 Ry iteration # 6 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.73E-06, avg # of iterations = 3.4 total cpu time spent up to now is 102.2 secs total energy = -685.46173034 Ry Harris-Foulkes estimate = -685.46267416 Ry estimated scf accuracy < 0.00515070 Ry iteration # 7 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.96E-06, avg # of iterations = 2.4 total cpu time spent up to now is 110.5 secs total energy = -685.46231612 Ry Harris-Foulkes estimate = -685.46232173 Ry estimated scf accuracy < 0.00037124 Ry iteration # 8 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.02E-07, avg # of iterations = 3.4 total cpu time spent up to now is 119.6 secs total energy = -685.46231838 Ry Harris-Foulkes estimate = -685.46234858 Ry estimated scf accuracy < 0.00014413 Ry iteration # 9 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.95E-07, avg # of iterations = 3.1 total cpu time spent up to now is 128.9 secs total energy = -685.46234281 Ry Harris-Foulkes estimate = -685.46235476 Ry estimated scf accuracy < 0.00005846 Ry iteration # 10 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.90E-08, avg # of iterations = 2.4 total cpu time spent up to now is 137.6 secs total energy = -685.46235038 Ry Harris-Foulkes estimate = -685.46234941 Ry estimated scf accuracy < 0.00000422 Ry iteration # 11 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.70E-09, avg # of iterations = 2.8 total cpu time spent up to now is 146.6 secs total energy = -685.46235140 Ry Harris-Foulkes estimate = -685.46235099 Ry estimated scf accuracy < 0.00000045 Ry iteration # 12 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.04E-10, avg # of iterations = 3.0 total cpu time spent up to now is 155.9 secs total energy = -685.46235166 Ry Harris-Foulkes estimate = -685.46235146 Ry estimated scf accuracy < 0.00000050 Ry iteration # 13 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.04E-10, avg # of iterations = 2.0 total cpu time spent up to now is 164.4 secs total energy = -685.46235187 Ry Harris-Foulkes estimate = -685.46235174 Ry estimated scf accuracy < 0.00000004 Ry iteration # 14 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.83E-11, avg # of iterations = 2.2 total cpu time spent up to now is 172.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9435 PWs) bands (ev): -65.5746 -65.5746 -37.6410 -37.6410 -36.6158 -36.6158 -36.6158 -36.6158 -6.4397 -6.4397 -5.4330 -5.4330 -5.4312 -5.4312 -5.4312 -5.4312 -1.8437 -1.8437 -1.8437 -1.8437 -1.8087 -1.8087 -1.7390 -1.7390 -1.7390 -1.7390 -1.6778 -1.6778 -1.5500 -1.5500 -1.4895 -1.4895 -1.4800 -1.4800 -1.4800 -1.4800 -1.4217 -1.4217 -1.4217 -1.4217 -1.3123 -1.3123 -1.3021 -1.3021 -1.3021 -1.3021 0.1160 0.1160 0.1160 0.1160 1.1560 1.1560 2.7659 2.7659 2.7683 2.7683 2.7683 2.7683 3.1428 3.1428 3.1451 3.1451 3.1451 3.1451 3.8088 3.8088 4.3693 4.3693 4.3693 4.3693 5.3484 5.3484 5.3484 5.3484 6.1074 6.1074 6.4027 6.4027 6.6381 6.6381 6.6381 6.6381 7.9062 7.9062 7.9062 7.9062 7.9942 7.9942 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 0.0000 0.2500 ( 9402 PWs) bands (ev): -65.5746 -65.5746 -37.6409 -37.6409 -36.6158 -36.6158 -36.6158 -36.6158 -6.3155 -6.3155 -5.6067 -5.6067 -5.4302 -5.4302 -5.4291 -5.4291 -1.8444 -1.8444 -1.8304 -1.8304 -1.8046 -1.8046 -1.7653 -1.7653 -1.7525 -1.7525 -1.6692 -1.6692 -1.5506 -1.5506 -1.4985 -1.4985 -1.4867 -1.4867 -1.4524 -1.4524 -1.4348 -1.4348 -1.4208 -1.4208 -1.3592 -1.3592 -1.3103 -1.3103 -1.2797 -1.2797 0.1954 0.1954 0.4720 0.4720 1.3211 1.3211 2.3614 2.3614 2.6404 2.6404 2.8536 2.8536 2.8945 2.8945 2.9860 2.9860 3.2233 3.2233 3.3790 3.3790 3.9659 3.9659 4.2311 4.2311 5.4282 5.4282 5.6975 5.6975 6.0313 6.0313 6.3644 6.3644 6.4664 6.4664 7.4265 7.4265 7.9118 7.9118 8.3240 8.3240 8.4114 8.4114 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 0.0017 0.0017 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 ( 9370 PWs) bands (ev): -65.5746 -65.5746 -37.6409 -37.6409 -36.6158 -36.6158 -36.6158 -36.6158 -6.0215 -6.0215 -5.9499 -5.9499 -5.4279 -5.4279 -5.4271 -5.4271 -1.8372 -1.8372 -1.8165 -1.8165 -1.7960 -1.7960 -1.7945 -1.7945 -1.7778 -1.7778 -1.6599 -1.6599 -1.5434 -1.5434 -1.5191 -1.5191 -1.4815 -1.4815 -1.4475 -1.4475 -1.4334 -1.4334 -1.4064 -1.4064 -1.4031 -1.4031 -1.3069 -1.3069 -1.2623 -1.2623 0.3012 0.3012 0.8630 0.8630 1.6549 1.6549 1.9747 1.9747 2.4743 2.4743 2.5493 2.5493 2.7386 2.7386 2.7467 2.7467 3.1298 3.1298 3.4069 3.4069 3.7593 3.7593 4.0586 4.0586 5.5139 5.5139 5.9220 5.9220 6.0055 6.0055 6.2547 6.2547 6.2587 6.2587 7.8523 7.8523 8.1500 8.1500 8.8427 8.8427 8.9157 8.9157 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 0.8436 0.8436 0.0115 0.0115 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 ( 9385 PWs) bands (ev): -65.5746 -65.5746 -37.6409 -37.6409 -36.6158 -36.6158 -36.6158 -36.6158 -6.2028 -6.2027 -5.5882 -5.5879 -5.5677 -5.5670 -5.4521 -5.4514 -1.8494 -1.8306 -1.8242 -1.8220 -1.8074 -1.8036 -1.7803 -1.7742 -1.7671 -1.7361 -1.6832 -1.6630 -1.5493 -1.5443 -1.5036 -1.4897 -1.4880 -1.4828 -1.4625 -1.4468 -1.4356 -1.4269 -1.4219 -1.4188 -1.3617 -1.3599 -1.3403 -1.3322 -1.3088 -1.2721 0.3060 0.4509 0.5174 0.5940 1.3247 1.3392 1.9442 2.2633 2.4360 2.5375 2.6724 2.7143 2.8159 2.8636 3.0779 3.1947 3.1992 3.2526 3.2867 3.3838 3.7193 3.7850 4.2298 4.2435 5.6408 5.6461 5.6786 5.7083 6.0369 6.0454 6.1966 6.2006 6.5915 6.6009 7.4892 7.5902 8.1849 8.1937 8.3754 8.5223 8.7920 8.8057 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 0.0012 0.0006 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 ( 9398 PWs) bands (ev): -65.5746 -65.5746 -37.6409 -37.6409 -36.6158 -36.6158 -36.6158 -36.6158 -5.9390 -5.9387 -5.8771 -5.8771 -5.5189 -5.5183 -5.5034 -5.5033 -1.8439 -1.8256 -1.8169 -1.8142 -1.8073 -1.8050 -1.7897 -1.7833 -1.7626 -1.7613 -1.6817 -1.6626 -1.5411 -1.5227 -1.5227 -1.5103 -1.4887 -1.4805 -1.4478 -1.4476 -1.4292 -1.4283 -1.4099 -1.4079 -1.3945 -1.3911 -1.3456 -1.3301 -1.3019 -1.2762 0.3785 0.4864 0.7783 0.8377 1.3246 1.4267 1.8696 1.9508 2.1247 2.2314 2.3523 2.3886 2.9007 3.0440 3.2105 3.2238 3.2674 3.2770 3.4026 3.4234 3.6779 3.6794 3.9823 4.0550 5.6302 5.6659 5.9034 5.9177 5.9696 5.9777 6.2209 6.2268 6.3953 6.4033 8.0513 8.2864 8.4305 8.5799 8.7657 8.7996 8.9351 8.9923 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 0.9548 0.8807 0.1407 0.0828 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 ( 9348 PWs) bands (ev): -65.5746 -65.5746 -37.6409 -37.6409 -36.6158 -36.6158 -36.6157 -36.6157 -5.7360 -5.7360 -5.7307 -5.7307 -5.7294 -5.7294 -5.6536 -5.6536 -1.8331 -1.8331 -1.8242 -1.8242 -1.7996 -1.7996 -1.7831 -1.7831 -1.7355 -1.7355 -1.6966 -1.6966 -1.5251 -1.5251 -1.5094 -1.5094 -1.4812 -1.4812 -1.4440 -1.4440 -1.4102 -1.4102 -1.4086 -1.4086 -1.4029 -1.4029 -1.3657 -1.3657 -1.3264 -1.3264 0.6945 0.6945 0.7691 0.7691 0.9924 0.9924 1.7758 1.7758 2.2274 2.2274 2.5521 2.5521 2.7068 2.7068 2.7306 2.7306 3.6977 3.6977 3.7193 3.7193 3.7908 3.7908 4.0838 4.0838 5.8100 5.8100 5.8524 5.8524 6.0655 6.0655 6.3914 6.3914 6.4057 6.4057 8.0034 8.0034 8.0314 8.0314 8.5408 8.5408 9.4996 9.4996 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 0.9989 0.9989 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 0.2500 0.2500 ( 9390 PWs) bands (ev): -65.5746 -65.5746 -37.6409 -37.6409 -36.6158 -36.6158 -36.6158 -36.6158 -6.1033 -6.1033 -5.5822 -5.5822 -5.5815 -5.5809 -5.5508 -5.5508 -1.8528 -1.8228 -1.8228 -1.8228 -1.8034 -1.8034 -1.7928 -1.7617 -1.7617 -1.7415 -1.6710 -1.6710 -1.5438 -1.5438 -1.4953 -1.4953 -1.4946 -1.4860 -1.4453 -1.4453 -1.4267 -1.4267 -1.4209 -1.4162 -1.3697 -1.3697 -1.3347 -1.3204 -1.3031 -1.3031 0.3643 0.4249 0.4249 0.5139 1.1496 1.1496 1.9480 1.9480 2.4161 2.5211 2.5211 2.6607 2.8879 2.8879 3.3218 3.3218 3.3244 3.3250 3.4951 3.4951 3.8933 3.8933 4.2318 4.2450 5.7475 5.7475 5.7761 5.7803 5.9310 5.9310 6.4149 6.4149 6.5000 6.5113 7.1495 7.1495 8.1002 8.1588 8.1588 8.1872 8.9135 8.9135 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 0.7357 0.7357 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 ( 9386 PWs) bands (ev): -65.5746 -65.5746 -37.6409 -37.6409 -36.6158 -36.6158 -36.6158 -36.6158 -5.8751 -5.8745 -5.8222 -5.8219 -5.5755 -5.5752 -5.5533 -5.5526 -1.8491 -1.8324 -1.8261 -1.8223 -1.8010 -1.7936 -1.7795 -1.7665 -1.7595 -1.7402 -1.6875 -1.6593 -1.5390 -1.5300 -1.5100 -1.5053 -1.4921 -1.4863 -1.4411 -1.4362 -1.4273 -1.4199 -1.4021 -1.3961 -1.3913 -1.3892 -1.3470 -1.3363 -1.2877 -1.2861 0.2685 0.3353 0.5469 0.5906 0.9205 1.0162 1.5487 1.5665 2.4071 2.5250 2.7174 2.8689 3.2115 3.3083 3.3098 3.3993 3.4049 3.5267 3.5799 3.6264 3.7496 3.8009 4.0307 4.0377 5.7452 5.7679 5.8419 5.8663 6.0034 6.0144 6.3155 6.3236 6.4165 6.4243 7.6003 7.7345 7.9312 8.0096 8.3192 8.3413 9.4754 9.5142 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 0.9995 0.9969 0.0134 0.0060 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 ( 9428 PWs) bands (ev): -65.5746 -65.5746 -37.6410 -37.6410 -36.6158 -36.6158 -36.6158 -36.6158 -5.7237 -5.7237 -5.7209 -5.7209 -5.7198 -5.7198 -5.6482 -5.6482 -1.8433 -1.8433 -1.8345 -1.8345 -1.7897 -1.7897 -1.7640 -1.7640 -1.7290 -1.7290 -1.6799 -1.6799 -1.5321 -1.5321 -1.5057 -1.5057 -1.4910 -1.4910 -1.4297 -1.4297 -1.4047 -1.4047 -1.4007 -1.4007 -1.3706 -1.3706 -1.3517 -1.3517 -1.3061 -1.3061 0.3702 0.3702 0.4066 0.4066 0.4879 0.4879 1.2616 1.2616 3.0229 3.0229 3.0592 3.0592 3.1889 3.1889 3.2904 3.2904 3.7110 3.7110 3.8380 3.8380 3.8766 3.8766 4.1412 4.1412 5.7564 5.7564 5.9882 5.9882 6.1583 6.1583 6.3814 6.3814 6.4107 6.4107 7.5015 7.5015 7.5584 7.5584 7.7163 7.7163 9.2541 9.2541 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 0.0399 0.0399 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 ( 9448 PWs) bands (ev): -65.5746 -65.5746 -37.6410 -37.6410 -36.6158 -36.6158 -36.6158 -36.6158 -5.7116 -5.7116 -5.7102 -5.7102 -5.7102 -5.7102 -5.6432 -5.6432 -1.8457 -1.8457 -1.8457 -1.8457 -1.7715 -1.7715 -1.7715 -1.7715 -1.6950 -1.6950 -1.6790 -1.6790 -1.5359 -1.5359 -1.5002 -1.5002 -1.5002 -1.5002 -1.4119 -1.4119 -1.4005 -1.4005 -1.4005 -1.4005 -1.3299 -1.3299 -1.3299 -1.3299 -1.2799 -1.2799 0.1251 0.1251 0.1373 0.1373 0.1373 0.1373 0.9666 0.9666 3.3519 3.3519 3.4954 3.4954 3.4954 3.4954 3.8542 3.8542 3.8670 3.8670 3.8670 3.8670 4.2872 4.2872 4.2872 4.2872 5.9115 5.9115 5.9115 5.9115 6.2771 6.2771 6.2771 6.2771 6.2965 6.2965 6.9987 6.9987 7.0706 7.0706 7.0706 7.0706 8.6096 8.6096 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 0.9209 0.9209 0.9209 0.9209 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 5.9449 ev ! total energy = -685.46235201 Ry Harris-Foulkes estimate = -685.46235187 Ry estimated scf accuracy < 1.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -438.70139999 Ry hartree contribution = 272.90457663 Ry xc contribution = -178.08401767 Ry ewald contribution = -341.58100741 Ry smearing contrib. (-TS) = -0.00050356 Ry convergence has been achieved in 14 iterations Writing output data file Zn3CrTe4.save init_run : 6.79s CPU 15.28s WALL ( 1 calls) electrons : 131.36s CPU 134.52s WALL ( 1 calls) Called by init_run: wfcinit : 2.81s CPU 3.74s WALL ( 1 calls) potinit : 0.38s CPU 1.59s WALL ( 1 calls) Called by electrons: c_bands : 101.27s CPU 102.66s WALL ( 14 calls) sum_band : 19.27s CPU 19.68s WALL ( 14 calls) v_of_rho : 0.46s CPU 1.20s WALL ( 15 calls) v_h : 0.05s CPU 0.05s WALL ( 15 calls) v_xc : 0.41s CPU 0.86s WALL ( 15 calls) newd : 10.20s CPU 10.44s WALL ( 15 calls) mix_rho : 0.59s CPU 1.29s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.24s WALL ( 290 calls) cegterg : 97.07s CPU 98.38s WALL ( 140 calls) Called by sum_band: sum_band:bec : 0.95s CPU 0.97s WALL ( 140 calls) addusdens : 4.57s CPU 4.58s WALL ( 14 calls) Called by *egterg: h_psi : 54.80s CPU 56.06s WALL ( 571 calls) s_psi : 4.93s CPU 4.93s WALL ( 571 calls) g_psi : 0.11s CPU 0.10s WALL ( 421 calls) cdiaghg : 21.11s CPU 21.06s WALL ( 561 calls) cegterg:over : 7.58s CPU 7.48s WALL ( 421 calls) cegterg:upda : 2.01s CPU 2.11s WALL ( 421 calls) cegterg:last : 1.17s CPU 1.21s WALL ( 140 calls) Called by h_psi: h_psi:vloc : 43.84s CPU 44.29s WALL ( 571 calls) h_psi:vnl : 10.84s CPU 11.62s WALL ( 571 calls) add_vuspsi : 4.39s CPU 4.56s WALL ( 571 calls) General routines calbec : 9.07s CPU 9.66s WALL ( 711 calls) fft : 0.90s CPU 1.93s WALL ( 449 calls) ffts : 0.09s CPU 0.08s WALL ( 116 calls) fftw : 49.37s CPU 49.60s WALL ( 141932 calls) interpolate : 0.32s CPU 0.34s WALL ( 116 calls) Parallel routines fft_scatter : 29.65s CPU 29.40s WALL ( 142497 calls) PWSCF : 2m26.74s CPU 3m 0.71s WALL This run was terminated on: 10:37:24 30Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=