Program PHONON v.5.0.2 (svn rev. 9392) starts on 8Apr2015 at 12:38: 7 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.php Serial version Ultrasoft (Vanderbilt) Pseudopotentials Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 5129 3397 949 274961 149781 21879 negative rho (up, down): 0.637E-03 0.000E+00 Calculation of q = 0.0000000 0.0000000 0.0000000 bravais-lattice index = 0 lattice parameter (alat) = 1.8897 a.u. unit-cell volume = 6748.3331 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 kinetic-energy cut-off = 30.0000 Ry charge density cut-off = 180.0000 Ry convergence threshold = 1.0E-14 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0) EXX-fraction = 0.00 celldm(1)= 1.88973 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( 10.0000 0.0000 0.0000 ) a(2) = ( 0.0000 10.0000 0.0000 ) a(3) = ( 0.0000 0.0000 10.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 0.1000 0.0000 0.0000 ) b(2) = ( 0.0000 0.1000 0.0000 ) b(3) = ( 0.0000 0.0000 0.1000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 H 1.0079 tau( 1) = ( 5.37598 5.00000 5.00000 ) 2 H 1.0079 tau( 2) = ( 4.62402 5.00000 5.00000 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 17 Sym.Ops. (with q -> -q+G ) G cutoff = 16.2821 ( 274961 G-vectors) FFT grid: ( 81, 81, 81) G cutoff = 10.8547 ( 149781 G-vectors) smooth grid: ( 72, 72, 72) number of k points= 34 Fermi-Dirac smearing, width (Ry)= 0.0030 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 -0.0500000), wk = 0.0555556 k( 3) = ( 0.0000000 0.0166667 0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.0166667 -0.0500000), wk = 0.0740741 k( 5) = ( 0.0000000 0.0333333 0.0000000), wk = 0.0740741 k( 6) = ( 0.0000000 0.0333333 -0.0500000), wk = 0.0740741 k( 7) = ( 0.0000000 -0.0500000 -0.0500000), wk = 0.0277778 k( 8) = ( 0.0166667 0.0166667 0.0000000), wk = 0.0740741 k( 9) = ( 0.0166667 0.0166667 -0.0500000), wk = 0.0740741 k( 10) = ( 0.0166667 0.0333333 0.0000000), wk = 0.0740741 k( 11) = ( 0.0166667 0.0333333 -0.0500000), wk = 0.0740741 k( 12) = ( 0.0166667 -0.0500000 -0.0500000), wk = 0.0370370 k( 13) = ( 0.0333333 0.0333333 0.0000000), wk = 0.0740741 k( 14) = ( 0.0333333 0.0333333 -0.0500000), wk = 0.0740741 k( 15) = ( 0.0333333 -0.0500000 -0.0500000), wk = 0.0370370 k( 16) = ( -0.0500000 -0.0500000 -0.0500000), wk = 0.0277778 k( 17) = ( -0.0500000 0.0000000 0.0000000), wk = 0.0277778 k( 18) = ( 0.0166667 0.0000000 0.0000000), wk = 0.0370370 k( 19) = ( 0.0166667 -0.0500000 0.0000000), wk = 0.0740741 k( 20) = ( -0.0500000 0.0000000 0.0166667), wk = 0.0740741 k( 21) = ( 0.0333333 0.0000000 0.0000000), wk = 0.0370370 k( 22) = ( 0.0333333 -0.0500000 0.0000000), wk = 0.0740741 k( 23) = ( -0.0500000 0.0000000 0.0333333), wk = 0.0740741 k( 24) = ( -0.0500000 -0.0500000 0.0000000), wk = 0.0555556 k( 25) = ( 0.0000000 0.0166667 0.0166667), wk = 0.0370370 k( 26) = ( -0.0500000 0.0166667 0.0166667), wk = 0.0370370 k( 27) = ( 0.0333333 0.0000000 0.0166667), wk = 0.0740741 k( 28) = ( 0.0000000 0.0166667 0.0333333), wk = 0.0740741 k( 29) = ( 0.0333333 -0.0500000 0.0166667), wk = 0.0740741 k( 30) = ( -0.0500000 0.0166667 0.0333333), wk = 0.0740741 k( 31) = ( -0.0500000 -0.0500000 0.0166667), wk = 0.0740741 k( 32) = ( 0.0000000 0.0333333 0.0333333), wk = 0.0370370 k( 33) = ( -0.0500000 0.0333333 0.0333333), wk = 0.0370370 k( 34) = ( -0.0500000 -0.0500000 0.0333333), wk = 0.0740741 PseudoPot. # 1 for H read from file: /home/mmc6/Isaac/Database/pseudo/H.pbe-van_ak.UPF MD5 check sum: 0eeb8111e81fb94482d2f283ea8b0c10 Pseudo is Ultrasoft, Zval = 1.0 Generated by new atomic code, or converted to UPF format Using radial grid of 615 points, 1 beta functions with: l(1) = 0 Q(r) pseudized with 8 coefficients, rinner = 0.800 Atomic displacements: There are 4 irreducible representations Representation 1 1 modes -A_1g X_1 M_1 To be done Representation 2 2 modes -E_g X_5 M_5 To be done Representation 3 1 modes -A_2u X_4' M_4' To be done Representation 4 2 modes -E_u X_5' M_5' To be done Alpha used in Ewald sum = 2.1000 PHONON : 32.74s CPU 43.03s WALL Representation # 1 mode # 1 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = NaN NaN iter # 1 total cpu time : 82.3 secs av.it.: 6.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = NaN kpoint 1 ibnd 2 solve_linter: root not converged NaN kpoint 2 ibnd 2 solve_linter: root not converged NaN kpoint 3 ibnd 2 solve_linter: root not converged NaN kpoint 4 ibnd 2 solve_linter: root not converged NaN kpoint 5 ibnd 2 solve_linter: root not converged NaN kpoint 6 ibnd 2 solve_linter: root not converged NaN kpoint 7 ibnd 2 solve_linter: root not converged NaN kpoint 8 ibnd 2 solve_linter: root not converged NaN kpoint 9 ibnd 2 solve_linter: root not converged NaN kpoint 10 ibnd 2 solve_linter: root not converged NaN kpoint 11 ibnd 2 solve_linter: root not converged NaN kpoint 12 ibnd 2 solve_linter: root not converged NaN kpoint 13 ibnd 2 solve_linter: root not converged NaN kpoint 14 ibnd 2 solve_linter: root not converged NaN kpoint 15 ibnd 2 solve_linter: root not converged NaN kpoint 16 ibnd 2 solve_linter: root not converged NaN kpoint 17 ibnd 2 solve_linter: root not converged NaN kpoint 18 ibnd 2 solve_linter: root not converged NaN kpoint 19 ibnd 2 solve_linter: root not converged NaN kpoint 20 ibnd 2 solve_linter: root not converged NaN kpoint 21 ibnd 2 solve_linter: root not converged NaN kpoint 22 ibnd 2 solve_linter: root not converged NaN kpoint 23 ibnd 2 solve_linter: root not converged NaN kpoint 24 ibnd 2 solve_linter: root not converged NaN kpoint 25 ibnd 2 solve_linter: root not converged NaN kpoint 26 ibnd 2 solve_linter: root not converged NaN kpoint 27 ibnd 2 solve_linter: root not converged NaN kpoint 28 ibnd 2 solve_linter: root not converged NaN kpoint 29 ibnd 2 solve_linter: root not converged NaN kpoint 30 ibnd 2 solve_linter: root not converged NaN kpoint 31 ibnd 2 solve_linter: root not converged NaN kpoint 32 ibnd 2 solve_linter: root not converged NaN kpoint 33 ibnd 2 solve_linter: root not converged NaN kpoint 34 ibnd 2 solve_linter: root not converged NaN Pert. # 1: Fermi energy shift (Ry) = NaN NaN iter # 2 total cpu time : 417.7 secs av.it.: 200.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = NaN kpoint 1 ibnd 2 solve_linter: root not converged NaN kpoint 2 ibnd 2 solve_linter: root not converged NaN kpoint 3 ibnd 2 solve_linter: root not converged NaN kpoint 4 ibnd 2 solve_linter: root not converged NaN kpoint 5 ibnd 2 solve_linter: root not converged NaN kpoint 6 ibnd 2 solve_linter: root not converged NaN kpoint 7 ibnd 2 solve_linter: root not converged NaN kpoint 8 ibnd 2 solve_linter: root not converged NaN kpoint 9 ibnd 2 solve_linter: root not converged NaN kpoint 10 ibnd 2 solve_linter: root not converged NaN kpoint 11 ibnd 2 solve_linter: root not converged NaN kpoint 12 ibnd 2 solve_linter: root not converged NaN kpoint 13 ibnd 2 solve_linter: root not converged NaN kpoint 14 ibnd 2 solve_linter: root not converged NaN kpoint 15 ibnd 2 solve_linter: root not converged NaN kpoint 16 ibnd 2 solve_linter: root not converged NaN kpoint 17 ibnd 2 solve_linter: root not converged NaN kpoint 18 ibnd 2 solve_linter: root not converged NaN kpoint 19 ibnd 2 solve_linter: root not converged NaN kpoint 20 ibnd 2 solve_linter: root not converged NaN kpoint 21 ibnd 2 solve_linter: root not converged NaN kpoint 22 ibnd 2 solve_linter: root not converged NaN kpoint 23 ibnd 2 solve_linter: root not converged NaN kpoint 24 ibnd 2 solve_linter: root not converged NaN kpoint 25 ibnd 2 solve_linter: root not converged NaN kpoint 26 ibnd 2 solve_linter: root not converged NaN kpoint 27 ibnd 2 solve_linter: root not converged NaN kpoint 28 ibnd 2 solve_linter: root not converged NaN kpoint 29 ibnd 2 solve_linter: root not converged NaN kpoint 30 ibnd 2 solve_linter: root not converged NaN kpoint 31 ibnd 2 solve_linter: root not converged NaN kpoint 32 ibnd 2 solve_linter: root not converged NaN kpoint 33 ibnd 2 solve_linter: root not converged NaN kpoint 34 ibnd 2 solve_linter: root not converged NaN Pert. # 1: Fermi energy shift (Ry) = NaN NaN iter # 3 total cpu time : 781.1 secs av.it.: 200.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = NaN kpoint 1 ibnd 2 solve_linter: root not converged NaN kpoint 2 ibnd 2 solve_linter: root not converged NaN kpoint 3 ibnd 2 solve_linter: root not converged NaN kpoint 4 ibnd 2 solve_linter: root not converged NaN kpoint 5 ibnd 2 solve_linter: root not converged NaN kpoint 6 ibnd 2 solve_linter: root not converged NaN kpoint 7 ibnd 2 solve_linter: root not converged NaN kpoint 8 ibnd 2 solve_linter: root not converged NaN kpoint 9 ibnd 2 solve_linter: root not converged NaN kpoint 10 ibnd 2 solve_linter: root not converged NaN kpoint 11 ibnd 2 solve_linter: root not converged NaN kpoint 12 ibnd 2 solve_linter: root not converged NaN kpoint 13 ibnd 2 solve_linter: root not converged NaN kpoint 14 ibnd 2 solve_linter: root not converged NaN kpoint 15 ibnd 2 solve_linter: root not converged NaN kpoint 16 ibnd 2 solve_linter: root not converged NaN kpoint 17 ibnd 2 solve_linter: root not converged NaN kpoint 18 ibnd 2 solve_linter: root not converged NaN kpoint 19 ibnd 2 solve_linter: root not converged NaN kpoint 20 ibnd 2 solve_linter: root not converged NaN kpoint 21 ibnd 2 solve_linter: root not converged NaN kpoint 22 ibnd 2 solve_linter: root not converged NaN kpoint 23 ibnd 2 solve_linter: root not converged NaN kpoint 24 ibnd 2 solve_linter: root not converged NaN kpoint 25 ibnd 2 solve_linter: root not converged NaN kpoint 26 ibnd 2 solve_linter: root not converged NaN kpoint 27 ibnd 2 solve_linter: root not converged NaN kpoint 28 ibnd 2 solve_linter: root not converged NaN kpoint 29 ibnd 2 solve_linter: root not converged NaN kpoint 30 ibnd 2 solve_linter: root not converged NaN kpoint 31 ibnd 2 solve_linter: root not converged NaN kpoint 32 ibnd 2 solve_linter: root not converged NaN kpoint 33 ibnd 2 solve_linter: root not converged NaN kpoint 34 ibnd 2 solve_linter: root not converged NaN Pert. # 1: Fermi energy shift (Ry) = NaN NaN %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine broyden (1): factorization %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... STOP 2