Program PWSCF v.5.1.1 starts on 7Oct2015 at 18:42:19 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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 29 19 5 1029 527 81 Max 30 20 6 1034 542 88 Sum 1405 913 253 49457 25699 3995 bravais-lattice index = 14 lattice parameter (alat) = 8.5699 a.u. unit-cell volume = 631.0170 (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)= 8.569907 celldm(2)= 1.000000 celldm(3)= 1.157663 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 1.157663 ) 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 0.863810 ) PseudoPot. # 1 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. # 2 for Sb read from file: /home/autes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 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 1243 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 K 9.00 39.09830 K( 1.00) Sb 5.00 121.76000 Sb( 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 0.1727619), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.3455238), wk = 0.0081633 k( 4) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0244898 k( 5) = ( 0.0000000 0.1649572 0.1727619), wk = 0.0489796 k( 6) = ( 0.0000000 0.1649572 0.3455238), wk = 0.0489796 k( 7) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0244898 k( 8) = ( 0.0000000 0.3299144 0.1727619), wk = 0.0489796 k( 9) = ( 0.0000000 0.3299144 0.3455238), wk = 0.0489796 k( 10) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0244898 k( 11) = ( 0.0000000 0.4948717 0.1727619), wk = 0.0489796 k( 12) = ( 0.0000000 0.4948717 0.3455238), wk = 0.0489796 k( 13) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0244898 k( 14) = ( 0.1428571 0.2474358 0.1727619), wk = 0.0489796 k( 15) = ( 0.1428571 0.2474358 0.3455238), wk = 0.0489796 k( 16) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0489796 k( 17) = ( 0.1428571 0.4123930 0.1727619), wk = 0.0979592 k( 18) = ( 0.1428571 0.4123930 0.3455238), wk = 0.0979592 k( 19) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0244898 k( 20) = ( 0.1428571 0.5773503 0.1727619), wk = 0.0489796 k( 21) = ( 0.1428571 0.5773503 0.3455238), wk = 0.0489796 k( 22) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0244898 k( 23) = ( 0.2857143 0.4948717 0.1727619), wk = 0.0489796 k( 24) = ( 0.2857143 0.4948717 0.3455238), 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: 49457 G-vectors FFT dimensions: ( 45, 45, 54) Smooth grid: 25699 G-vectors FFT dimensions: ( 40, 40, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 148, 34) NL pseudopotentials 0.12 Mb ( 74, 102) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1032) G-vector shells 0.00 Mb ( 531) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.31 Mb ( 148, 136) Each subspace H/S matrix 0.28 Mb ( 136, 136) Each matrix 0.11 Mb ( 102, 2, 34) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 25.97716, renormalised to 26.00000 Starting wfc are 42 randomized atomic wfcs total cpu time spent up to now is 120.7 secs per-process dynamical memory: 40.5 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.92E-04, avg # of iterations = 4.4 total cpu time spent up to now is 174.5 secs total energy = -227.09222655 Ry Harris-Foulkes estimate = -227.10611399 Ry estimated scf accuracy < 0.04913157 Ry iteration # 2 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.89E-04, avg # of iterations = 2.0 total cpu time spent up to now is 351.5 secs total energy = -227.09198395 Ry Harris-Foulkes estimate = -227.09522935 Ry estimated scf accuracy < 0.01288195 Ry iteration # 3 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.95E-05, avg # of iterations = 4.2 total cpu time spent up to now is 524.2 secs total energy = -227.09359936 Ry Harris-Foulkes estimate = -227.09356440 Ry estimated scf accuracy < 0.00165898 Ry iteration # 4 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.38E-06, avg # of iterations = 3.2 total cpu time spent up to now is 695.6 secs total energy = -227.09369119 Ry Harris-Foulkes estimate = -227.09364623 Ry estimated scf accuracy < 0.00044764 Ry iteration # 5 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.72E-06, avg # of iterations = 3.4 total cpu time spent up to now is 886.6 secs total energy = -227.09372504 Ry Harris-Foulkes estimate = -227.09373038 Ry estimated scf accuracy < 0.00001689 Ry iteration # 6 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.49E-08, avg # of iterations = 3.2 total cpu time spent up to now is 1143.9 secs total energy = -227.09373046 Ry Harris-Foulkes estimate = -227.09373274 Ry estimated scf accuracy < 0.00000690 Ry iteration # 7 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.65E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1146.5 secs total energy = -227.09373220 Ry Harris-Foulkes estimate = -227.09373210 Ry estimated scf accuracy < 0.00000044 Ry iteration # 8 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.71E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1149.4 secs total energy = -227.09373234 Ry Harris-Foulkes estimate = -227.09373231 Ry estimated scf accuracy < 0.00000020 Ry iteration # 9 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.68E-10, avg # of iterations = 2.6 total cpu time spent up to now is 1152.3 secs total energy = -227.09373240 Ry Harris-Foulkes estimate = -227.09373240 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.52E-11, avg # of iterations = 2.5 total cpu time spent up to now is 1155.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3135 PWs) bands (ev): -25.6205 -25.6205 -9.2900 -9.2900 -9.0305 -9.0305 -9.0183 -9.0183 -4.7350 -4.7350 -2.3319 -2.3319 -2.1797 -2.1797 -2.0315 -2.0315 -1.8769 -1.8769 -1.8107 -1.8107 3.6110 3.6110 4.7020 4.7020 5.0480 5.0480 5.4375 5.4375 6.8500 6.8500 9.0830 9.0830 9.1600 9.1600 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1728 ( 3207 PWs) bands (ev): -25.6204 -25.6204 -9.2958 -9.2958 -9.0416 -9.0416 -9.0177 -9.0177 -4.6679 -4.6679 -2.3334 -2.3317 -2.1757 -2.1757 -2.0322 -2.0322 -1.8785 -1.8766 -1.8009 -1.8009 2.9813 2.9813 4.7179 4.7179 5.0996 5.1003 5.6327 5.6327 7.7677 7.7677 8.8601 8.8601 8.9148 8.9197 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 0.3455 ( 3201 PWs) bands (ev): -25.6202 -25.6202 -9.3060 -9.3060 -9.0578 -9.0578 -9.0167 -9.0167 -4.5561 -4.5561 -2.3339 -2.3329 -2.1685 -2.1685 -2.0332 -2.0332 -1.8788 -1.8776 -1.7813 -1.7813 2.2785 2.2785 4.7824 4.7824 5.1888 5.1893 5.8154 5.8154 8.6047 8.6047 8.6502 8.6531 9.1732 9.1732 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0000 ( 3184 PWs) bands (ev): -25.6197 -25.6197 -9.2961 -9.2961 -9.0358 -9.0358 -9.0265 -9.0265 -4.5960 -4.5960 -2.3208 -2.3208 -2.1834 -2.1834 -2.0140 -2.0140 -1.8806 -1.8806 -1.8042 -1.8042 3.1666 3.1666 3.7652 3.7652 4.5763 4.5763 6.5900 6.5900 7.2518 7.2518 8.7773 8.7773 9.7010 9.7011 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 0.1728 ( 3201 PWs) bands (ev): -25.6196 -25.6196 -9.3006 -9.3004 -9.0442 -9.0439 -9.0273 -9.0272 -4.5394 -4.5392 -2.3211 -2.3207 -2.1806 -2.1799 -2.0139 -2.0137 -1.8821 -1.8805 -1.7949 -1.7931 3.0404 3.0554 3.3592 3.3710 4.5832 4.5834 6.8358 6.8617 7.9451 7.9575 8.8780 8.9230 9.3815 9.3972 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 0.3455 ( 3218 PWs) bands (ev): -25.6194 -25.6194 -9.3084 -9.3083 -9.0582 -9.0580 -9.0265 -9.0265 -4.4454 -4.4453 -2.3211 -2.3209 -2.1751 -2.1746 -2.0134 -2.0132 -1.8830 -1.8820 -1.7754 -1.7742 2.4770 2.4806 3.3610 3.3631 4.6130 4.6132 6.9622 6.9735 8.3698 8.3890 8.9671 8.9975 9.3129 9.3155 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 ( 3230 PWs) bands (ev): -25.6178 -25.6178 -9.3118 -9.3118 -9.0608 -9.0608 -9.0284 -9.0284 -4.2446 -4.2446 -2.2883 -2.2883 -2.1838 -2.1838 -1.9663 -1.9663 -1.8863 -1.8863 -1.7738 -1.7738 1.4874 1.4874 3.8913 3.8913 4.1968 4.1968 6.6746 6.6746 7.6414 7.6414 8.7272 8.7272 10.1626 10.1626 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 0.1728 ( 3221 PWs) bands (ev): -25.6177 -25.6177 -9.3138 -9.3131 -9.0618 -9.0611 -9.0336 -9.0335 -4.2142 -4.2134 -2.2882 -2.2872 -2.1826 -2.1809 -1.9663 -1.9645 -1.8877 -1.8869 -1.7653 -1.7604 1.5310 1.5392 3.5854 3.5921 4.0365 4.0371 6.7578 6.7871 7.8075 7.8078 8.7197 8.7239 10.3910 10.4389 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 0.3455 ( 3212 PWs) bands (ev): -25.6174 -25.6174 -9.3168 -9.3164 -9.0650 -9.0644 -9.0392 -9.0390 -4.1637 -4.1632 -2.2871 -2.2865 -2.1790 -2.1779 -1.9646 -1.9634 -1.8890 -1.8886 -1.7452 -1.7422 1.6219 1.6288 3.0603 3.0666 3.9904 3.9906 6.9133 6.9594 7.1651 7.2025 10.2608 10.3374 10.5253 10.5440 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 ( 3224 PWs) bands (ev): -25.6162 -25.6162 -9.3262 -9.3262 -9.0797 -9.0797 -9.0279 -9.0279 -3.9111 -3.9111 -2.2569 -2.2569 -2.1621 -2.1621 -1.9211 -1.9211 -1.8848 -1.8848 -1.6753 -1.6753 0.3135 0.3135 3.6224 3.6224 4.4609 4.4609 6.3415 6.3415 7.7433 7.7433 8.4907 8.4907 9.6581 9.6581 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 0.1728 ( 3223 PWs) bands (ev): -25.6161 -25.6161 -9.3265 -9.3256 -9.0791 -9.0783 -9.0325 -9.0324 -3.9054 -3.9044 -2.2574 -2.2567 -2.1615 -2.1604 -1.9233 -1.9200 -1.8853 -1.8849 -1.6690 -1.6654 0.3717 0.3777 3.5866 3.5884 4.1783 4.1829 6.4597 6.4784 6.8849 6.8864 9.4121 9.4273 10.6629 10.6958 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 0.3455 ( 3218 PWs) bands (ev): -25.6159 -25.6159 -9.3263 -9.3257 -9.0778 -9.0771 -9.0387 -9.0387 -3.8955 -3.8949 -2.2575 -2.2571 -2.1593 -2.1587 -1.9236 -1.9216 -1.8854 -1.8852 -1.6554 -1.6533 0.4813 0.4855 3.5080 3.5109 3.8309 3.8330 6.0694 6.0778 6.8434 6.8438 10.6213 10.6270 11.0288 11.0627 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 ( 3215 PWs) bands (ev): -25.6183 -25.6183 -9.3075 -9.3063 -9.0535 -9.0521 -9.0297 -9.0296 -4.3512 -4.3472 -2.3046 -2.2955 -2.1944 -2.1734 -1.9912 -1.9720 -1.8867 -1.8842 -1.7895 -1.7813 1.9600 2.0275 3.6680 3.8547 4.0373 4.0882 7.1763 7.2343 7.9014 8.0056 8.5712 8.5889 9.0551 9.0612 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 0.1728 ( 3217 PWs) bands (ev): -25.6182 -25.6182 -9.3099 -9.3088 -9.0547 -9.0539 -9.0350 -9.0345 -4.3126 -4.3084 -2.3042 -2.2948 -2.1934 -2.1696 -1.9908 -1.9708 -1.8873 -1.8856 -1.7799 -1.7696 1.9987 2.0709 3.3873 3.4968 3.8417 3.9785 7.4210 7.5721 8.2762 8.3194 8.4788 8.5088 8.8817 8.9052 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 0.3455 ( 3203 PWs) bands (ev): -25.6180 -25.6180 -9.3140 -9.3134 -9.0605 -9.0603 -9.0390 -9.0383 -4.2492 -4.2448 -2.3034 -2.2938 -2.1916 -2.1635 -1.9901 -1.9690 -1.8884 -1.8876 -1.7612 -1.7500 2.0685 2.1534 2.8716 2.9071 3.8327 3.9764 7.3581 7.4220 7.7734 7.8798 9.0460 9.0582 10.1636 10.2061 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 ( 3227 PWs) bands (ev): -25.6166 -25.6166 -9.3229 -9.3202 -9.0759 -9.0723 -9.0314 -9.0308 -4.0028 -3.9888 -2.2731 -2.2688 -2.2085 -2.1159 -1.9520 -1.9220 -1.8921 -1.8854 -1.7416 -1.6829 0.7459 0.8119 3.0093 3.1662 4.3548 4.3793 7.4456 7.5693 7.8746 7.8868 8.2538 8.2553 9.7436 9.7496 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 0.1728 ( 3221 PWs) bands (ev): -25.6165 -25.6165 -9.3231 -9.3207 -9.0743 -9.0713 -9.0366 -9.0359 -3.9890 -3.9749 -2.2725 -2.2683 -2.2085 -2.1133 -1.9516 -1.9223 -1.8920 -1.8868 -1.7329 -1.6723 0.7843 0.8550 3.0260 3.1958 3.9971 4.0503 7.0258 7.0711 7.7792 7.8687 9.0176 9.0279 10.1563 10.2258 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 0.3455 ( 3211 PWs) bands (ev): -25.6162 -25.6162 -9.3235 -9.3220 -9.0722 -9.0706 -9.0435 -9.0432 -3.9666 -3.9526 -2.2715 -2.2676 -2.2084 -2.1094 -1.9510 -1.9226 -1.8918 -1.8890 -1.7181 -1.6553 0.8509 0.9306 3.0569 3.2563 3.5495 3.6139 6.4658 6.4763 7.8639 7.9743 9.9097 9.9256 10.3408 10.3989 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 ( 3234 PWs) bands (ev): -25.6158 -25.6158 -9.3302 -9.3267 -9.0855 -9.0809 -9.0318 -9.0309 -3.8300 -3.8075 -2.2625 -2.2463 -2.2205 -2.0674 -1.9250 -1.9091 -1.8922 -1.8832 -1.6675 -1.5570 0.1605 0.2172 2.7589 2.9040 4.5805 4.6026 7.2933 7.3436 7.3965 7.4452 8.8464 8.8550 9.5683 9.5883 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 0.1728 ( 3218 PWs) bands (ev): -25.6157 -25.6157 -9.3294 -9.3265 -9.0832 -9.0794 -9.0362 -9.0355 -3.8280 -3.8059 -2.2620 -2.2469 -2.2194 -2.0677 -1.9255 -1.9099 -1.8916 -1.8831 -1.6637 -1.5535 0.2068 0.2690 2.7913 2.9453 4.3203 4.3424 6.5972 6.6187 7.5624 7.6507 9.5914 9.6014 10.1528 10.1720 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 0.3455 ( 3207 PWs) bands (ev): -25.6154 -25.6154 -9.3285 -9.3266 -9.0797 -9.0774 -9.0426 -9.0422 -3.8249 -3.8034 -2.2611 -2.2480 -2.2176 -2.0681 -1.9261 -1.9115 -1.8907 -1.8831 -1.6578 -1.5480 0.2852 0.3570 2.8482 3.0207 3.9767 3.9989 5.9501 5.9564 7.7758 7.8749 9.6940 9.7078 11.0750 11.0943 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 ( 3233 PWs) bands (ev): -25.6156 -25.6156 -9.3305 -9.3254 -9.0877 -9.0803 -9.0360 -9.0342 -3.8004 -3.7662 -2.2671 -2.2566 -2.2338 -2.0123 -1.9374 -1.9082 -1.8972 -1.8886 -1.6671 -1.5070 0.2728 0.3895 2.0846 2.2942 4.6716 4.6933 7.1146 7.1193 8.5666 8.7262 8.8704 8.9102 10.1698 10.2481 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 0.1728 ( 3213 PWs) bands (ev): -25.6155 -25.6155 -9.3297 -9.3255 -9.0844 -9.0783 -9.0406 -9.0390 -3.7980 -3.7644 -2.2660 -2.2564 -2.2338 -2.0135 -1.9369 -1.9089 -1.8965 -1.8885 -1.6653 -1.5047 0.2882 0.4093 2.1697 2.3886 4.3899 4.4125 6.5906 6.6006 9.0865 9.3221 9.5108 9.5527 9.8755 9.9250 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 0.3455 ( 3223 PWs) bands (ev): -25.6153 -25.6153 -9.3287 -9.3259 -9.0792 -9.0752 -9.0477 -9.0465 -3.7941 -3.7615 -2.2645 -2.2563 -2.2339 -2.0155 -1.9360 -1.9103 -1.8954 -1.8885 -1.6624 -1.5012 0.3132 0.4415 2.3205 2.5578 4.0264 4.0466 6.0684 6.0739 9.0353 9.0454 9.3649 9.5832 10.5352 10.5467 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 5.3180 ev ! total energy = -227.09373241 Ry Harris-Foulkes estimate = -227.09373240 Ry estimated scf accuracy < 1.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -125.56024105 Ry hartree contribution = 81.24196571 Ry xc contribution = -70.70367729 Ry ewald contribution = -112.07177976 Ry smearing contrib. (-TS) = -0.00000003 Ry convergence has been achieved in 10 iterations Writing output data file KZnSb.save init_run : 11.88s CPU 58.45s WALL ( 1 calls) electrons : 1012.17s CPU 1034.88s WALL ( 1 calls) Called by init_run: wfcinit : 1.53s CPU 3.62s WALL ( 1 calls) potinit : 0.49s CPU 2.69s WALL ( 1 calls) Called by electrons: c_bands : 860.41s CPU 876.70s WALL ( 11 calls) sum_band : 133.10s CPU 135.40s WALL ( 11 calls) v_of_rho : 4.03s CPU 5.14s WALL ( 11 calls) v_h : 0.37s CPU 0.38s WALL ( 11 calls) v_xc : 3.66s CPU 4.18s WALL ( 11 calls) newd : 5.27s CPU 5.82s WALL ( 11 calls) mix_rho : 4.77s CPU 6.47s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.36s WALL ( 552 calls) cegterg : 838.36s CPU 853.73s WALL ( 264 calls) Called by sum_band: sum_band:bec : 0.41s CPU 0.68s WALL ( 264 calls) addusdens : 1.06s CPU 1.28s WALL ( 11 calls) Called by *egterg: h_psi : 629.83s CPU 643.50s WALL ( 1130 calls) s_psi : 1.68s CPU 1.74s WALL ( 1130 calls) g_psi : 0.03s CPU 0.17s WALL ( 842 calls) cdiaghg : 48.58s CPU 50.00s WALL ( 1082 calls) cegterg:over : 75.04s CPU 75.56s WALL ( 842 calls) cegterg:upda : 0.11s CPU 0.40s WALL ( 842 calls) cegterg:last : 0.04s CPU 0.18s WALL ( 264 calls) Called by h_psi: h_psi:vloc : 589.85s CPU 601.50s WALL ( 1130 calls) h_psi:vnl : 39.96s CPU 41.96s WALL ( 1130 calls) add_vuspsi : 0.93s CPU 1.82s WALL ( 1130 calls) General routines calbec : 49.90s CPU 50.89s WALL ( 1394 calls) fft : 6.65s CPU 7.92s WALL ( 335 calls) ffts : 1.67s CPU 1.67s WALL ( 88 calls) fftw : 706.77s CPU 718.20s WALL ( 110048 calls) interpolate : 2.67s CPU 2.77s WALL ( 88 calls) Parallel routines fft_scatter : 711.45s CPU 719.40s WALL ( 110471 calls) PWSCF : 17m19.09s CPU 19m19.33s WALL This run was terminated on: 19: 1:29 7Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=