Program PWSCF v.5.1.1 starts on 7Oct2015 at 16: 6: 3 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 K.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 25 16 4 869 448 68 Max 26 17 5 874 465 75 Sum 1237 793 235 41823 21797 3437 bravais-lattice index = 14 lattice parameter (alat) = 7.9917 a.u. unit-cell volume = 534.8327 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 3 number of electrons = 26.00 number of Kohn-Sham states= 34 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 278.0000 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)= 7.991651 celldm(2)= 1.000000 celldm(3)= 1.209979 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.209979 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.826461 ) PseudoPot. # 1 for As read from file: /home/autes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for K read from file: /home/autes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 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 As 5.00 74.92160 As( 1.00) K 9.00 39.09830 K( 1.00) Zn 12.00 65.40900 Zn( 1.00) 12 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 [0,1,0] cryst. s( 2) = ( -1 0 0 ) ( 1 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 = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [2,1,0] cryst. s( 6) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 7) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 7) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3h (-62m) there are 9 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' s_h 2S3 -2S3 3s_v -3C2' -s_h' -3s_v G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 1.73 -1.73 0.00 G_8 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.73 1.73 0.00 G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 3C2'-3C2' 2 -6 -5 -2 5 6 2C3 3 4 3s_v-3s_v 7 -7 3s_v-3s_v 8 -8 11 -12 -11 12 2S3 9 10 -E -1 -2C3 -3 -4 -2S3 -9 -10 Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040816 k( 2) = ( 0.0000000 0.0000000 0.1652922), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.3305843), wk = 0.0081633 k( 4) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0244898 k( 5) = ( 0.0000000 0.1649572 0.1652922), wk = 0.0489796 k( 6) = ( 0.0000000 0.1649572 0.3305843), wk = 0.0489796 k( 7) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0244898 k( 8) = ( 0.0000000 0.3299144 0.1652922), wk = 0.0489796 k( 9) = ( 0.0000000 0.3299144 0.3305843), wk = 0.0489796 k( 10) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0244898 k( 11) = ( 0.0000000 0.4948717 0.1652922), wk = 0.0489796 k( 12) = ( 0.0000000 0.4948717 0.3305843), wk = 0.0489796 k( 13) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0244898 k( 14) = ( 0.1428571 0.2474358 0.1652922), wk = 0.0489796 k( 15) = ( 0.1428571 0.2474358 0.3305843), wk = 0.0489796 k( 16) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0489796 k( 17) = ( 0.1428571 0.4123930 0.1652922), wk = 0.0979592 k( 18) = ( 0.1428571 0.4123930 0.3305843), wk = 0.0979592 k( 19) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0244898 k( 20) = ( 0.1428571 0.5773503 0.1652922), wk = 0.0489796 k( 21) = ( 0.1428571 0.5773503 0.3305843), wk = 0.0489796 k( 22) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0244898 k( 23) = ( 0.2857143 0.4948717 0.1652922), wk = 0.0489796 k( 24) = ( 0.2857143 0.4948717 0.3305843), wk = 0.0489796 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040816 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0081633 k( 4) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0244898 k( 5) = ( 0.0000000 0.1428571 0.2000000), wk = 0.0489796 k( 6) = ( 0.0000000 0.1428571 0.4000000), wk = 0.0489796 k( 7) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0244898 k( 8) = ( 0.0000000 0.2857143 0.2000000), wk = 0.0489796 k( 9) = ( 0.0000000 0.2857143 0.4000000), wk = 0.0489796 k( 10) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0244898 k( 11) = ( 0.0000000 0.4285714 0.2000000), wk = 0.0489796 k( 12) = ( 0.0000000 0.4285714 0.4000000), wk = 0.0489796 k( 13) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0244898 k( 14) = ( 0.1428571 0.1428571 0.2000000), wk = 0.0489796 k( 15) = ( 0.1428571 0.1428571 0.4000000), wk = 0.0489796 k( 16) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0489796 k( 17) = ( 0.1428571 0.2857143 0.2000000), wk = 0.0979592 k( 18) = ( 0.1428571 0.2857143 0.4000000), wk = 0.0979592 k( 19) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0244898 k( 20) = ( 0.1428571 0.4285714 0.2000000), wk = 0.0489796 k( 21) = ( 0.1428571 0.4285714 0.4000000), wk = 0.0489796 k( 22) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0244898 k( 23) = ( 0.2857143 0.2857143 0.2000000), wk = 0.0489796 k( 24) = ( 0.2857143 0.2857143 0.4000000), wk = 0.0489796 Dense grid: 41823 G-vectors FFT dimensions: ( 45, 45, 54) Smooth grid: 21797 G-vectors FFT dimensions: ( 36, 36, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.07 Mb ( 130, 34) NL pseudopotentials 0.08 Mb ( 65, 82) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 874) G-vector shells 0.00 Mb ( 370) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.27 Mb ( 130, 136) Each subspace H/S matrix 0.28 Mb ( 136, 136) Each matrix 0.09 Mb ( 82, 2, 34) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 25.97752, renormalised to 26.00000 Starting wfc are 42 randomized atomic wfcs total cpu time spent up to now is 57.9 secs per-process dynamical memory: 36.7 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.58E-04, avg # of iterations = 3.1 total cpu time spent up to now is 66.8 secs total energy = -227.65204129 Ry Harris-Foulkes estimate = -227.68258856 Ry estimated scf accuracy < 0.09060919 Ry iteration # 2 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.48E-04, avg # of iterations = 2.2 total cpu time spent up to now is 69.6 secs total energy = -227.65339030 Ry Harris-Foulkes estimate = -227.65876174 Ry estimated scf accuracy < 0.01715646 Ry iteration # 3 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.60E-05, avg # of iterations = 4.1 total cpu time spent up to now is 72.7 secs total energy = -227.65553090 Ry Harris-Foulkes estimate = -227.65569218 Ry estimated scf accuracy < 0.00223662 Ry iteration # 4 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.60E-06, avg # of iterations = 2.5 total cpu time spent up to now is 74.9 secs total energy = -227.65566717 Ry Harris-Foulkes estimate = -227.65563613 Ry estimated scf accuracy < 0.00031015 Ry iteration # 5 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.19E-06, avg # of iterations = 4.2 total cpu time spent up to now is 77.5 secs total energy = -227.65568712 Ry Harris-Foulkes estimate = -227.65568668 Ry estimated scf accuracy < 0.00001689 Ry iteration # 6 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.50E-08, avg # of iterations = 3.0 total cpu time spent up to now is 80.0 secs total energy = -227.65569071 Ry Harris-Foulkes estimate = -227.65569192 Ry estimated scf accuracy < 0.00000359 Ry iteration # 7 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.38E-08, avg # of iterations = 2.3 total cpu time spent up to now is 82.2 secs total energy = -227.65569199 Ry Harris-Foulkes estimate = -227.65569186 Ry estimated scf accuracy < 0.00000062 Ry iteration # 8 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.39E-09, avg # of iterations = 2.2 total cpu time spent up to now is 84.5 secs total energy = -227.65569213 Ry Harris-Foulkes estimate = -227.65569213 Ry estimated scf accuracy < 0.00000003 Ry iteration # 9 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.10E-10, avg # of iterations = 2.8 total cpu time spent up to now is 87.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2775 PWs) bands (ev): -24.9409 -24.9409 -8.5985 -8.5985 -8.3426 -8.3426 -8.3213 -8.3213 -5.3655 -5.3655 -1.6731 -1.6731 -1.4767 -1.4767 -1.3792 -1.3792 -1.1687 -1.1687 -1.1181 -1.1181 3.9948 3.9948 5.3622 5.3622 5.5248 5.5248 5.8508 5.8508 7.7500 7.7500 10.3934 10.3934 10.4653 10.4653 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 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1653 ( 2751 PWs) bands (ev): -24.9406 -24.9406 -8.6120 -8.6120 -8.3642 -8.3642 -8.3205 -8.3205 -5.2820 -5.2820 -1.6752 -1.6729 -1.4713 -1.4713 -1.3803 -1.3803 -1.1702 -1.1676 -1.1070 -1.1070 3.3705 3.3705 5.3952 5.3952 5.5634 5.5645 6.2390 6.2390 8.3908 8.3908 10.1186 10.1186 10.1775 10.1782 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3306 ( 2732 PWs) bands (ev): -24.9402 -24.9402 -8.6382 -8.6382 -8.3924 -8.3924 -8.3192 -8.3192 -5.1467 -5.1467 -1.6762 -1.6748 -1.4625 -1.4625 -1.3819 -1.3819 -1.1702 -1.1686 -1.0859 -1.0859 2.6883 2.6883 5.4554 5.4554 5.6293 5.6300 6.5611 6.5611 9.4735 9.4735 9.8431 9.8431 9.8958 9.8959 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0000 ( 2739 PWs) bands (ev): -24.9386 -24.9386 -8.6104 -8.6104 -8.3543 -8.3543 -8.3359 -8.3359 -5.2239 -5.2239 -1.6583 -1.6583 -1.4852 -1.4852 -1.3535 -1.3535 -1.1754 -1.1754 -1.1113 -1.1113 3.7294 3.7294 4.1181 4.1181 5.1254 5.1254 7.0085 7.0085 8.3048 8.3048 9.9734 9.9734 11.0118 11.0118 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1653 ( 2736 PWs) bands (ev): -24.9384 -24.9384 -8.6201 -8.6194 -8.3706 -8.3696 -8.3382 -8.3380 -5.1572 -5.1569 -1.6587 -1.6582 -1.4824 -1.4815 -1.3530 -1.3525 -1.1775 -1.1751 -1.1019 -1.0988 3.4857 3.4867 3.8966 3.8983 5.1361 5.1362 7.4419 7.4574 8.7017 8.7029 10.0282 10.0392 10.4180 10.4328 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.3306 ( 2733 PWs) bands (ev): -24.9380 -24.9380 -8.6380 -8.6376 -8.3954 -8.3948 -8.3376 -8.3375 -5.0487 -5.0485 -1.6587 -1.6584 -1.4771 -1.4766 -1.3516 -1.3512 -1.1785 -1.1771 -1.0812 -1.0792 2.9265 2.9273 3.9283 3.9287 5.1548 5.1548 7.7666 7.7736 9.0684 9.0782 10.0748 10.1030 10.5461 10.5489 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.0000 ( 2733 PWs) bands (ev): -24.9337 -24.9337 -8.6455 -8.6455 -8.3987 -8.3987 -8.3383 -8.3383 -4.8759 -4.8759 -1.6156 -1.6156 -1.4901 -1.4901 -1.2912 -1.2912 -1.1861 -1.1861 -1.0841 -1.0841 1.9928 1.9928 4.4097 4.4097 4.5678 4.5678 7.4816 7.4816 8.5194 8.5194 9.6158 9.6158 10.9172 10.9172 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.1653 ( 2734 PWs) bands (ev): -24.9335 -24.9335 -8.6480 -8.6460 -8.4019 -8.3994 -8.3481 -8.3479 -4.8473 -4.8463 -1.6153 -1.6136 -1.4896 -1.4874 -1.2912 -1.2887 -1.1878 -1.1870 -1.0765 -1.0691 2.0392 2.0434 4.0646 4.0665 4.5273 4.5277 7.6066 7.6216 8.6447 8.6523 9.5003 9.5068 11.4371 11.4984 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.3306 ( 2723 PWs) bands (ev): -24.9331 -24.9331 -8.6512 -8.6500 -8.4080 -8.4061 -8.3591 -8.3587 -4.8005 -4.7998 -1.6131 -1.6120 -1.4867 -1.4854 -1.2886 -1.2870 -1.1894 -1.1890 -1.0561 -1.0516 2.1369 2.1402 3.5860 3.5881 4.4905 4.4907 7.7533 7.7637 8.1068 8.1088 10.8974 10.9086 11.7323 11.7382 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 2724 PWs) bands (ev): -24.9297 -24.9297 -8.6809 -8.6809 -8.4273 -8.4273 -8.3362 -8.3362 -4.5555 -4.5555 -1.5715 -1.5715 -1.4659 -1.4659 -1.2395 -1.2395 -1.1809 -1.1809 -0.9979 -0.9979 0.7967 0.7967 4.1503 4.1503 4.7917 4.7917 7.2695 7.2695 8.5602 8.5602 9.2570 9.2570 10.6058 10.6058 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1653 ( 2713 PWs) bands (ev): -24.9295 -24.9295 -8.6792 -8.6765 -8.4276 -8.4249 -8.3440 -8.3436 -4.5595 -4.5579 -1.5723 -1.5707 -1.4659 -1.4633 -1.2428 -1.2380 -1.1810 -1.1808 -0.9920 -0.9865 0.8549 0.8582 4.1129 4.1129 4.6080 4.6113 7.3364 7.3399 7.7421 7.7499 10.1583 10.1654 11.5227 11.5504 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3306 ( 2716 PWs) bands (ev): -24.9292 -24.9292 -8.6744 -8.6726 -8.4259 -8.4239 -8.3547 -8.3547 -4.5650 -4.5640 -1.5721 -1.5713 -1.4632 -1.4618 -1.2432 -1.2405 -1.1805 -1.1805 -0.9779 -0.9749 0.9626 0.9648 4.0515 4.0518 4.3439 4.3459 6.8414 6.8434 7.8285 7.8317 11.4898 11.5029 11.9094 11.9127 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 2757 PWs) bands (ev): -24.9351 -24.9351 -8.6348 -8.6325 -8.3873 -8.3844 -8.3411 -8.3409 -4.9791 -4.9772 -1.6376 -1.6256 -1.4987 -1.4796 -1.3223 -1.2971 -1.1866 -1.1831 -1.0961 -1.0914 2.5066 2.5267 4.2804 4.3263 4.4110 4.4316 7.7144 7.7368 9.1002 9.1108 9.6464 9.6629 9.9514 9.9558 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.1653 ( 2739 PWs) bands (ev): -24.9349 -24.9349 -8.6383 -8.6362 -8.3901 -8.3882 -8.3518 -8.3501 -4.9391 -4.9371 -1.6368 -1.6243 -1.4986 -1.4755 -1.3217 -1.2951 -1.1870 -1.1853 -1.0872 -1.0779 2.5480 2.5696 3.8828 3.9227 4.3959 4.4439 8.0658 8.1061 9.2768 9.2850 9.4083 9.4275 9.9550 9.9859 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3306 ( 2720 PWs) bands (ev): -24.9345 -24.9345 -8.6451 -8.6441 -8.4001 -8.3999 -8.3598 -8.3589 -4.8743 -4.8727 -1.6352 -1.6224 -1.4984 -1.4695 -1.3204 -1.2922 -1.1896 -1.1869 -1.0673 -1.0592 2.6338 2.6601 3.3796 3.3931 4.3988 4.4357 8.1520 8.1671 8.7242 8.7621 10.1528 10.1861 10.8525 10.8801 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0000 ( 2727 PWs) bands (ev): -24.9306 -24.9306 -8.6696 -8.6644 -8.4258 -8.4187 -8.3426 -8.3415 -4.6393 -4.6333 -1.5947 -1.5895 -1.5116 -1.4211 -1.2751 -1.2344 -1.1959 -1.1831 -1.0534 -0.9958 1.2726 1.2990 3.5782 3.6147 4.7114 4.7187 8.2840 8.3264 8.6750 8.6751 9.1897 9.1914 10.6118 10.6339 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1653 ( 2725 PWs) bands (ev): -24.9304 -24.9304 -8.6676 -8.6634 -8.4231 -8.4177 -8.3520 -8.3500 -4.6329 -4.6273 -1.5937 -1.5883 -1.5125 -1.4181 -1.2748 -1.2349 -1.1951 -1.1852 -1.0452 -0.9847 1.3104 1.3389 3.5887 3.6318 4.4587 4.4815 7.7945 7.8039 8.7740 8.8048 9.8082 9.8223 11.1740 11.2050 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.3306 ( 2727 PWs) bands (ev): -24.9301 -24.9301 -8.6648 -8.6628 -8.4190 -8.4167 -8.3648 -8.3635 -4.6229 -4.6183 -1.5915 -1.5869 -1.5137 -1.4137 -1.2741 -1.2359 -1.1935 -1.1884 -1.0312 -0.9682 1.3763 1.4088 3.6287 3.6814 4.1026 4.1259 7.2504 7.2558 8.9025 8.9410 11.1116 11.1185 11.3723 11.3827 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 2710 PWs) bands (ev): -24.9285 -24.9285 -8.6862 -8.6798 -8.4418 -8.4331 -8.3419 -8.3406 -4.4720 -4.4632 -1.5805 -1.5591 -1.5216 -1.3666 -1.2477 -1.2214 -1.1963 -1.1743 -0.9891 -0.8670 0.6796 0.7005 3.2953 3.3310 4.9400 4.9472 8.1119 8.1136 8.2624 8.2994 9.6043 9.6128 10.6127 10.6394 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1653 ( 2717 PWs) bands (ev): -24.9284 -24.9284 -8.6824 -8.6773 -8.4378 -8.4312 -8.3491 -8.3478 -4.4810 -4.4729 -1.5794 -1.5598 -1.5204 -1.3675 -1.2481 -1.2234 -1.1945 -1.1742 -0.9860 -0.8640 0.7235 0.7476 3.3220 3.3612 4.7835 4.7906 7.3677 7.3717 8.5653 8.5955 10.3055 10.3102 11.1632 11.1773 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.3306 ( 2716 PWs) bands (ev): -24.9281 -24.9281 -8.6766 -8.6742 -8.4313 -8.4284 -8.3595 -8.3590 -4.4957 -4.4891 -1.5776 -1.5612 -1.5181 -1.3688 -1.2482 -1.2264 -1.1915 -1.1741 -0.9814 -0.8598 0.7969 0.8263 3.3728 3.4191 4.5600 4.5645 6.7381 6.7448 8.8247 8.8573 11.0595 11.0681 11.6850 11.6898 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 2708 PWs) bands (ev): -24.9280 -24.9280 -8.6828 -8.6729 -8.4523 -8.4386 -8.3475 -8.3451 -4.4406 -4.4275 -1.5876 -1.5704 -1.5317 -1.3165 -1.2586 -1.2195 -1.2058 -1.1817 -0.9783 -0.8070 0.8524 0.9015 2.5723 2.6359 5.0408 5.0496 7.8385 7.8389 9.2818 9.3539 9.7315 9.7478 11.3465 11.4178 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.1653 ( 2722 PWs) bands (ev): -24.9279 -24.9279 -8.6791 -8.6718 -8.4460 -8.4358 -8.3548 -8.3525 -4.4497 -4.4378 -1.5856 -1.5705 -1.5315 -1.3187 -1.2577 -1.2214 -1.2038 -1.1814 -0.9783 -0.8060 0.8579 0.9097 2.6598 2.7270 4.8610 4.8693 7.3554 7.3593 9.8882 9.9707 10.3475 10.3842 11.1106 11.1468 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.3306 ( 2726 PWs) bands (ev): -24.9276 -24.9276 -8.6736 -8.6705 -8.4355 -8.4311 -8.3656 -8.3644 -4.4645 -4.4546 -1.5824 -1.5707 -1.5309 -1.3224 -1.2557 -1.2243 -1.2004 -1.1811 -0.9783 -0.8047 0.8651 0.9212 2.8163 2.8902 4.6126 4.6173 6.8764 6.8873 10.3731 10.3770 10.4297 10.5265 11.5590 11.5851 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.7450 ev ! total energy = -227.65569215 Ry Harris-Foulkes estimate = -227.65569214 Ry estimated scf accuracy < 6.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -117.81093943 Ry hartree contribution = 78.06584646 Ry xc contribution = -69.98049947 Ry ewald contribution = -117.93009965 Ry smearing contrib. (-TS) = -0.00000006 Ry convergence has been achieved in 9 iterations Writing output data file KZnAs.save init_run : 5.82s CPU 23.46s WALL ( 1 calls) electrons : 25.96s CPU 29.89s WALL ( 1 calls) Called by init_run: wfcinit : 0.95s CPU 2.08s WALL ( 1 calls) potinit : 0.99s CPU 2.80s WALL ( 1 calls) Called by electrons: c_bands : 20.27s CPU 21.05s WALL ( 10 calls) sum_band : 3.54s CPU 4.51s WALL ( 10 calls) v_of_rho : 0.67s CPU 1.59s WALL ( 10 calls) v_h : 0.07s CPU 0.10s WALL ( 10 calls) v_xc : 0.59s CPU 0.92s WALL ( 10 calls) newd : 1.28s CPU 1.85s WALL ( 10 calls) mix_rho : 0.59s CPU 1.79s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.09s WALL ( 504 calls) cegterg : 19.18s CPU 19.46s WALL ( 240 calls) Called by sum_band: sum_band:bec : 0.21s CPU 0.35s WALL ( 240 calls) addusdens : 0.45s CPU 0.57s WALL ( 10 calls) Called by *egterg: h_psi : 10.57s CPU 11.58s WALL ( 1016 calls) s_psi : 1.11s CPU 1.31s WALL ( 1016 calls) g_psi : 0.01s CPU 0.19s WALL ( 752 calls) cdiaghg : 4.79s CPU 4.82s WALL ( 968 calls) cegterg:over : 1.35s CPU 1.16s WALL ( 752 calls) cegterg:upda : 0.07s CPU 0.23s WALL ( 752 calls) cegterg:last : 0.03s CPU 0.11s WALL ( 240 calls) Called by h_psi: h_psi:vloc : 8.50s CPU 8.95s WALL ( 1016 calls) h_psi:vnl : 2.06s CPU 2.61s WALL ( 1016 calls) add_vuspsi : 0.51s CPU 0.86s WALL ( 1016 calls) General routines calbec : 2.12s CPU 2.10s WALL ( 1256 calls) fft : 0.94s CPU 2.53s WALL ( 304 calls) ffts : 0.04s CPU 0.17s WALL ( 80 calls) fftw : 9.77s CPU 10.11s WALL ( 97800 calls) interpolate : 0.19s CPU 0.33s WALL ( 80 calls) Parallel routines fft_scatter : 7.32s CPU 7.64s WALL ( 98184 calls) PWSCF : 0m38.00s CPU 1m32.72s WALL This run was terminated on: 16: 7:33 7Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=