Program PWSCF v.5.1.1 starts on 18Jul2015 at 16:50:49 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 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D 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 26 20 5 2034 1364 207 Max 29 21 6 2048 1387 224 Sum 1257 973 285 97877 66051 10435 bravais-lattice index = 14 lattice parameter (alat) = 7.9493 a.u. unit-cell volume = 1466.6583 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 40.00 number of Kohn-Sham states= 48 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 250.0000 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)= 7.949330 celldm(2)= 1.000000 celldm(3)= 2.919695 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 2.919695 ) 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 0.342502 ) PseudoPot. # 1 for Sn read from file: /home/autes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 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 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. # 2 for Se read from file: /home/autes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1211 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 atomic species valence mass pseudopotential Sn 14.00 118.71000 Sn( 1.00) Se 6.00 78.96000 Se( 1.00) 8 Sym. Ops. (no inversion) found (note: 8 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 [1,1,0] cryst. s( 3) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 3) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,-1,0] cryst. s( 4) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 4) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 5) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 5) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 6) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 6) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 7) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 8) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_2d (-42m) there are 7 classes and 2 irreducible representations the character table: E -E C2 2S4 -2S4 2C2' 2s_d -C2 -2C2' -2s_d G_6 2.00 -2.00 0.00 1.41 -1.41 0.00 0.00 G_7 2.00 -2.00 0.00 -1.41 1.41 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 2C2' -2C2' 3 -3 4 -4 2s_d -2s_d 5 -5 6 -6 2S4 7 8 -E -1 -2S4 -7 -8 Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1141672), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.1141672), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 0.1141672), wk = 0.0740741 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 -0.5000000 0.1141672), wk = 0.0370370 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0370370 k( 10) = ( 0.1666667 0.1666667 0.1141672), wk = 0.0740741 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0740741 k( 12) = ( 0.1666667 0.3333333 0.1141672), wk = 0.1481481 k( 13) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 -0.5000000 0.1141672), wk = 0.0740741 k( 15) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0370370 k( 16) = ( 0.3333333 0.3333333 0.1141672), wk = 0.0740741 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 18) = ( 0.3333333 -0.5000000 0.1141672), wk = 0.0740741 k( 19) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0092593 k( 20) = ( -0.5000000 -0.5000000 0.1141672), wk = 0.0185185 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0370370 k( 9) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0370370 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0740741 k( 11) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0740741 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1481481 k( 13) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0740741 k( 15) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0370370 k( 16) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 18) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0740741 k( 19) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0092593 k( 20) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0185185 Dense grid: 97877 G-vectors FFT dimensions: ( 45, 45, 120) Smooth grid: 66051 G-vectors FFT dimensions: ( 36, 36, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.27 Mb ( 372, 48) NL pseudopotentials 0.27 Mb ( 186, 96) Each V/rho on FFT grid 0.09 Mb ( 6075) Each G-vector array 0.02 Mb ( 2042) G-vector shells 0.01 Mb ( 1003) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.09 Mb ( 372, 192) Each subspace H/S matrix 0.56 Mb ( 192, 192) Each matrix 0.14 Mb ( 96, 2, 48) Arrays for rho mixing 0.74 Mb ( 6075, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms Check: negative starting charge= -0.000121 starting charge 39.99766, renormalised to 40.00000 negative rho (up, down): 1.209E-04 0.000E+00 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 39.7 secs per-process dynamical memory: 36.3 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.30E-04, avg # of iterations = 2.1 negative rho (up, down): 1.857E-04 0.000E+00 total cpu time spent up to now is 52.0 secs total energy = -367.56474920 Ry Harris-Foulkes estimate = -367.63176966 Ry estimated scf accuracy < 0.17035005 Ry iteration # 2 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.26E-04, avg # of iterations = 2.5 negative rho (up, down): 2.368E-04 0.000E+00 total cpu time spent up to now is 57.8 secs total energy = -367.58596661 Ry Harris-Foulkes estimate = -367.58902648 Ry estimated scf accuracy < 0.01641076 Ry iteration # 3 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.10E-05, avg # of iterations = 4.2 negative rho (up, down): 3.189E-04 0.000E+00 total cpu time spent up to now is 63.9 secs total energy = -367.58657818 Ry Harris-Foulkes estimate = -367.58699734 Ry estimated scf accuracy < 0.00489592 Ry iteration # 4 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.22E-05, avg # of iterations = 2.7 negative rho (up, down): 3.924E-04 0.000E+00 total cpu time spent up to now is 69.0 secs total energy = -367.58687786 Ry Harris-Foulkes estimate = -367.58688866 Ry estimated scf accuracy < 0.00092647 Ry iteration # 5 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.32E-06, avg # of iterations = 4.5 negative rho (up, down): 3.986E-04 0.000E+00 total cpu time spent up to now is 75.3 secs total energy = -367.58694158 Ry Harris-Foulkes estimate = -367.58694199 Ry estimated scf accuracy < 0.00005317 Ry iteration # 6 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.33E-07, avg # of iterations = 2.0 negative rho (up, down): 3.963E-04 0.000E+00 total cpu time spent up to now is 80.3 secs total energy = -367.58694618 Ry Harris-Foulkes estimate = -367.58694724 Ry estimated scf accuracy < 0.00000943 Ry iteration # 7 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.36E-08, avg # of iterations = 2.0 negative rho (up, down): 3.946E-04 0.000E+00 total cpu time spent up to now is 85.7 secs total energy = -367.58694740 Ry Harris-Foulkes estimate = -367.58694806 Ry estimated scf accuracy < 0.00000212 Ry iteration # 8 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.31E-09, avg # of iterations = 2.0 negative rho (up, down): 3.919E-04 0.000E+00 total cpu time spent up to now is 90.9 secs total energy = -367.58694771 Ry Harris-Foulkes estimate = -367.58694767 Ry estimated scf accuracy < 0.00000030 Ry iteration # 9 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.62E-10, avg # of iterations = 2.0 negative rho (up, down): 3.916E-04 0.000E+00 total cpu time spent up to now is 96.7 secs total energy = -367.58694773 Ry Harris-Foulkes estimate = -367.58694777 Ry estimated scf accuracy < 0.00000007 Ry iteration # 10 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.64E-10, avg # of iterations = 2.1 negative rho (up, down): 3.911E-04 0.000E+00 total cpu time spent up to now is 102.8 secs total energy = -367.58694775 Ry Harris-Foulkes estimate = -367.58694776 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.35E-11, avg # of iterations = 2.0 negative rho (up, down): 3.904E-04 0.000E+00 total cpu time spent up to now is 108.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8291 PWs) bands (ev): -20.0905 -20.0905 -20.0889 -20.0889 -20.0545 -20.0545 -20.0531 -20.0531 -19.0634 -19.0634 -19.0633 -19.0633 -19.0265 -19.0265 -19.0249 -19.0249 -19.0185 -19.0185 -19.0170 -19.0170 -11.8408 -11.8408 -10.4135 -10.4135 -4.8969 -4.8969 -2.8984 -2.8984 -2.0880 -2.0880 -1.5276 -1.5276 -1.2661 -1.2661 -0.0558 -0.0558 0.2637 0.2637 1.7130 1.7130 2.8314 2.8314 4.7274 4.7274 5.7369 5.7369 6.2224 6.2228 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1142 ( 8271 PWs) bands (ev): -20.0905 -20.0905 -20.0889 -20.0889 -20.0545 -20.0545 -20.0531 -20.0531 -19.0634 -19.0634 -19.0633 -19.0633 -19.0265 -19.0265 -19.0249 -19.0249 -19.0184 -19.0184 -19.0170 -19.0170 -11.8408 -11.8408 -10.4135 -10.4135 -4.8970 -4.8970 -2.8982 -2.8982 -2.0874 -2.0874 -1.5276 -1.5276 -1.2661 -1.2661 -0.0559 -0.0559 0.2636 0.2636 1.7089 1.7089 2.7878 2.7878 5.0939 5.0939 5.4888 5.4888 5.7169 5.7169 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.0000 ( 8237 PWs) bands (ev): -20.0902 -20.0902 -20.0887 -20.0887 -20.0541 -20.0541 -20.0527 -20.0527 -19.0629 -19.0629 -19.0628 -19.0628 -19.0268 -19.0268 -19.0231 -19.0231 -19.0193 -19.0193 -19.0167 -19.0167 -11.6995 -11.6995 -10.4095 -10.4095 -5.2271 -5.2271 -3.5518 -3.5518 -1.9457 -1.9457 -1.2696 -1.2696 -1.0095 -1.0095 0.2012 0.2012 0.7310 0.7310 1.4394 1.4394 3.0851 3.0851 4.4878 4.4878 5.0260 5.0260 5.2040 5.2040 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1142 ( 8240 PWs) bands (ev): -20.0902 -20.0902 -20.0887 -20.0887 -20.0541 -20.0541 -20.0527 -20.0527 -19.0629 -19.0629 -19.0628 -19.0628 -19.0268 -19.0268 -19.0231 -19.0231 -19.0193 -19.0193 -19.0167 -19.0167 -11.6995 -11.6995 -10.4095 -10.4095 -5.2272 -5.2272 -3.5517 -3.5517 -1.9451 -1.9451 -1.2696 -1.2696 -1.0096 -1.0096 0.2012 0.2012 0.7312 0.7312 1.4372 1.4372 3.0411 3.0411 4.5079 4.5079 5.1264 5.1264 5.4467 5.4469 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.0000 ( 8210 PWs) bands (ev): -20.0894 -20.0894 -20.0885 -20.0885 -20.0530 -20.0530 -20.0521 -20.0521 -19.0622 -19.0622 -19.0621 -19.0621 -19.0260 -19.0260 -19.0217 -19.0217 -19.0195 -19.0195 -19.0159 -19.0159 -11.3164 -11.3164 -10.4990 -10.4990 -5.6602 -5.6602 -4.6887 -4.6887 -1.4309 -1.4309 -0.6485 -0.6485 -0.4236 -0.4236 0.4545 0.4545 0.7928 0.7928 1.6166 1.6166 2.9822 2.9822 3.7682 3.7682 4.0123 4.0123 4.6234 4.6235 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.1142 ( 8237 PWs) bands (ev): -20.0894 -20.0894 -20.0885 -20.0885 -20.0530 -20.0530 -20.0521 -20.0521 -19.0622 -19.0622 -19.0621 -19.0621 -19.0260 -19.0260 -19.0217 -19.0217 -19.0195 -19.0195 -19.0159 -19.0159 -11.3164 -11.3164 -10.4990 -10.4990 -5.6602 -5.6602 -4.6887 -4.6887 -1.4304 -1.4304 -0.6485 -0.6485 -0.4237 -0.4237 0.4544 0.4544 0.7922 0.7922 1.6173 1.6173 2.9810 2.9810 3.7385 3.7385 3.9978 3.9978 4.6190 4.6190 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 8238 PWs) bands (ev): -20.0888 -20.0888 -20.0888 -20.0888 -20.0521 -20.0521 -20.0521 -20.0521 -19.0619 -19.0619 -19.0619 -19.0619 -19.0241 -19.0241 -19.0241 -19.0241 -19.0166 -19.0166 -19.0166 -19.0166 -10.8359 -10.8359 -10.8359 -10.8359 -5.5075 -5.5075 -5.5075 -5.5075 -0.6887 -0.6887 -0.6887 -0.6887 0.1717 0.1717 0.1717 0.1717 1.0962 1.0962 1.0962 1.0962 3.3145 3.3145 3.3145 3.3145 3.9320 3.9320 3.9320 3.9320 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.1142 ( 8238 PWs) bands (ev): -20.0888 -20.0888 -20.0888 -20.0888 -20.0521 -20.0521 -20.0521 -20.0521 -19.0619 -19.0619 -19.0619 -19.0619 -19.0241 -19.0241 -19.0241 -19.0241 -19.0166 -19.0166 -19.0166 -19.0166 -10.8359 -10.8359 -10.8359 -10.8359 -5.5076 -5.5076 -5.5075 -5.5075 -0.6884 -0.6884 -0.6884 -0.6884 0.1717 0.1717 0.1717 0.1717 1.0958 1.0958 1.0958 1.0958 3.3149 3.3149 3.3150 3.3150 3.9319 3.9319 3.9319 3.9319 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.0000 ( 8239 PWs) bands (ev): -20.0900 -20.0900 -20.0886 -20.0886 -20.0537 -20.0537 -20.0524 -20.0524 -19.0627 -19.0627 -19.0626 -19.0626 -19.0265 -19.0265 -19.0220 -19.0220 -19.0201 -19.0201 -19.0164 -19.0164 -11.5636 -11.5636 -10.4011 -10.4011 -5.3213 -5.3213 -3.8481 -3.8481 -2.0037 -2.0037 -1.7699 -1.7699 -0.4093 -0.4093 -0.0172 -0.0172 1.1744 1.1744 1.3522 1.3522 3.3416 3.3416 3.7591 3.7591 4.7549 4.7549 5.1509 5.1509 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1142 ( 8241 PWs) bands (ev): -20.0900 -20.0900 -20.0886 -20.0886 -20.0537 -20.0537 -20.0524 -20.0524 -19.0627 -19.0627 -19.0626 -19.0626 -19.0265 -19.0265 -19.0220 -19.0220 -19.0201 -19.0201 -19.0164 -19.0164 -11.5636 -11.5636 -10.4011 -10.4011 -5.3214 -5.3214 -3.8480 -3.8480 -2.0037 -2.0037 -1.7693 -1.7693 -0.4093 -0.4093 -0.0174 -0.0174 1.1738 1.1738 1.3514 1.3514 3.3018 3.3018 3.7517 3.7517 4.7554 4.7554 5.4704 5.4704 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.0000 ( 8234 PWs) bands (ev): -20.0898 -20.0898 -20.0885 -20.0885 -20.0527 -20.0527 -20.0519 -20.0519 -19.0628 -19.0628 -19.0623 -19.0623 -19.0256 -19.0256 -19.0220 -19.0220 -19.0190 -19.0190 -19.0157 -19.0157 -11.2007 -11.2007 -10.4682 -10.4682 -5.4961 -5.4961 -4.6218 -4.6218 -2.0124 -2.0124 -1.3034 -1.3034 -0.4581 -0.4581 0.2930 0.2930 0.5171 0.5171 1.1936 1.1936 3.1722 3.1722 4.0835 4.0835 4.2999 4.2999 4.7774 4.7774 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.1142 ( 8227 PWs) bands (ev): -20.0898 -20.0898 -20.0885 -20.0885 -20.0527 -20.0527 -20.0519 -20.0519 -19.0628 -19.0628 -19.0623 -19.0623 -19.0256 -19.0256 -19.0220 -19.0220 -19.0190 -19.0190 -19.0157 -19.0157 -11.2007 -11.2007 -10.4682 -10.4682 -5.4961 -5.4961 -4.6218 -4.6218 -2.0124 -2.0124 -1.3029 -1.3029 -0.4581 -0.4581 0.2931 0.2931 0.5173 0.5173 1.1927 1.1927 3.1640 3.1640 4.0785 4.0785 4.2747 4.2747 4.7898 4.7898 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.0000 ( 8236 PWs) bands (ev): -20.0896 -20.0896 -20.0886 -20.0886 -20.0520 -20.0520 -20.0518 -20.0518 -19.0630 -19.0630 -19.0623 -19.0623 -19.0240 -19.0240 -19.0240 -19.0240 -19.0167 -19.0167 -19.0159 -19.0159 -10.7604 -10.7604 -10.7598 -10.7598 -5.3132 -5.3132 -5.3104 -5.3104 -1.3581 -1.3581 -1.2768 -1.2768 -0.4326 -0.4326 -0.3167 -0.3167 0.7027 0.7027 0.7329 0.7329 3.3294 3.3294 3.4944 3.4944 4.9265 4.9265 4.9466 4.9466 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.1142 ( 8222 PWs) bands (ev): -20.0896 -20.0896 -20.0886 -20.0886 -20.0520 -20.0520 -20.0518 -20.0518 -19.0630 -19.0630 -19.0623 -19.0623 -19.0240 -19.0240 -19.0240 -19.0240 -19.0167 -19.0167 -19.0159 -19.0159 -10.7604 -10.7604 -10.7598 -10.7598 -5.3132 -5.3132 -5.3104 -5.3104 -1.3581 -1.3581 -1.2768 -1.2768 -0.4323 -0.4323 -0.3164 -0.3164 0.7027 0.7027 0.7331 0.7331 3.3247 3.3247 3.4895 3.4895 4.9226 4.9226 4.9468 4.9468 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 8248 PWs) bands (ev): -20.0902 -20.0902 -20.0889 -20.0889 -20.0520 -20.0520 -20.0515 -20.0515 -19.0641 -19.0641 -19.0634 -19.0634 -19.0248 -19.0248 -19.0229 -19.0229 -19.0172 -19.0172 -19.0150 -19.0150 -10.9078 -10.9078 -10.4519 -10.4519 -5.1051 -5.1051 -4.5846 -4.5846 -2.8862 -2.8862 -1.4551 -1.4551 -1.2092 -1.2092 -0.6305 -0.6305 0.1527 0.1527 0.4590 0.4590 3.4530 3.4530 5.1424 5.1424 5.2919 5.2919 5.8748 5.8748 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.1142 ( 8228 PWs) bands (ev): -20.0902 -20.0902 -20.0889 -20.0889 -20.0520 -20.0520 -20.0515 -20.0515 -19.0641 -19.0641 -19.0634 -19.0634 -19.0248 -19.0248 -19.0229 -19.0229 -19.0172 -19.0172 -19.0150 -19.0150 -10.9078 -10.9078 -10.4519 -10.4519 -5.1051 -5.1051 -4.5846 -4.5846 -2.8862 -2.8862 -1.4550 -1.4550 -1.2092 -1.2092 -0.6301 -0.6301 0.1528 0.1528 0.4591 0.4591 3.4408 3.4408 5.1551 5.1551 5.2898 5.2898 5.8771 5.8771 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.0000 ( 8260 PWs) bands (ev): -20.0902 -20.0902 -20.0892 -20.0892 -20.0515 -20.0515 -20.0514 -20.0514 -19.0649 -19.0649 -19.0641 -19.0641 -19.0239 -19.0239 -19.0237 -19.0237 -19.0157 -19.0157 -19.0148 -19.0148 -10.5985 -10.5985 -10.5978 -10.5978 -4.7755 -4.7755 -4.7730 -4.7730 -2.6173 -2.6173 -2.5831 -2.5831 -0.8970 -0.8969 -0.8271 -0.8271 -0.1627 -0.1627 -0.1381 -0.1381 4.4126 4.4127 4.6316 4.6316 5.6697 5.6697 5.7570 5.7570 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.1142 ( 8240 PWs) bands (ev): -20.0902 -20.0902 -20.0892 -20.0892 -20.0515 -20.0515 -20.0514 -20.0514 -19.0649 -19.0649 -19.0641 -19.0641 -19.0239 -19.0239 -19.0238 -19.0238 -19.0157 -19.0157 -19.0148 -19.0148 -10.5985 -10.5985 -10.5978 -10.5978 -4.7755 -4.7755 -4.7730 -4.7730 -2.6173 -2.6173 -2.5831 -2.5831 -0.8970 -0.8970 -0.8271 -0.8271 -0.1624 -0.1624 -0.1378 -0.1378 4.4031 4.4031 4.6190 4.6190 5.6838 5.6838 5.7719 5.7719 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 8288 PWs) bands (ev): -20.0901 -20.0901 -20.0901 -20.0901 -20.0512 -20.0512 -20.0512 -20.0512 -19.0656 -19.0656 -19.0656 -19.0656 -19.0237 -19.0237 -19.0237 -19.0237 -19.0145 -19.0145 -19.0145 -19.0145 -10.5113 -10.5113 -10.5113 -10.5113 -4.2914 -4.2914 -4.2914 -4.2914 -3.2456 -3.2456 -3.2455 -3.2455 -1.5500 -1.5500 -1.5500 -1.5500 -0.0581 -0.0581 -0.0581 -0.0581 5.1012 5.1012 5.1012 5.1012 5.5898 5.5898 5.5898 5.5898 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.1142 ( 8252 PWs) bands (ev): -20.0901 -20.0901 -20.0901 -20.0901 -20.0512 -20.0512 -20.0512 -20.0512 -19.0656 -19.0656 -19.0656 -19.0656 -19.0237 -19.0237 -19.0237 -19.0237 -19.0145 -19.0145 -19.0145 -19.0145 -10.5113 -10.5113 -10.5113 -10.5113 -4.2914 -4.2914 -4.2914 -4.2914 -3.2456 -3.2456 -3.2455 -3.2455 -1.5500 -1.5500 -1.5500 -1.5500 -0.0579 -0.0579 -0.0579 -0.0579 5.0939 5.0939 5.0939 5.0939 5.6000 5.6000 5.6000 5.6000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 2.1300 ev ! total energy = -367.58694776 Ry Harris-Foulkes estimate = -367.58694776 Ry estimated scf accuracy < 6.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -518.63598580 Ry hartree contribution = 274.78462609 Ry xc contribution = -108.93921269 Ry ewald contribution = -14.79637536 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file SnSe.save init_run : 5.19s CPU 17.63s WALL ( 1 calls) electrons : 66.61s CPU 68.61s WALL ( 1 calls) Called by init_run: wfcinit : 1.78s CPU 3.07s WALL ( 1 calls) potinit : 0.56s CPU 1.81s WALL ( 1 calls) Called by electrons: c_bands : 54.21s CPU 54.53s WALL ( 12 calls) sum_band : 9.46s CPU 9.84s WALL ( 12 calls) v_of_rho : 0.29s CPU 0.96s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.27s CPU 0.73s WALL ( 12 calls) newd : 2.31s CPU 2.58s WALL ( 12 calls) mix_rho : 0.60s CPU 1.14s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.22s WALL ( 500 calls) cegterg : 51.63s CPU 51.80s WALL ( 240 calls) Called by sum_band: sum_band:bec : 0.46s CPU 0.54s WALL ( 240 calls) addusdens : 0.87s CPU 0.87s WALL ( 12 calls) Called by *egterg: h_psi : 33.83s CPU 34.84s WALL ( 873 calls) s_psi : 2.29s CPU 2.34s WALL ( 873 calls) g_psi : 0.07s CPU 0.08s WALL ( 613 calls) cdiaghg : 7.54s CPU 7.46s WALL ( 833 calls) cegterg:over : 3.88s CPU 3.70s WALL ( 613 calls) cegterg:upda : 0.85s CPU 1.05s WALL ( 613 calls) cegterg:last : 0.49s CPU 0.57s WALL ( 240 calls) Called by h_psi: h_psi:vloc : 28.93s CPU 29.21s WALL ( 873 calls) h_psi:vnl : 4.83s CPU 5.52s WALL ( 873 calls) add_vuspsi : 1.56s CPU 1.85s WALL ( 873 calls) General routines calbec : 4.53s CPU 4.82s WALL ( 1113 calls) fft : 0.73s CPU 1.82s WALL ( 366 calls) ffts : 0.10s CPU 0.28s WALL ( 96 calls) fftw : 33.16s CPU 33.47s WALL ( 134732 calls) interpolate : 0.35s CPU 0.54s WALL ( 96 calls) Parallel routines fft_scatter : 21.92s CPU 21.65s WALL ( 135194 calls) PWSCF : 1m19.42s CPU 1m57.49s WALL This run was terminated on: 16:52:46 18Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=