<html><body><div style="color:#000; background-color:#fff; font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:12pt"><pre>Dear All,<br>Please help me reconcile this persistent error. I am trying to run relax calculation of <br>Armchir BN nanoribbons. This error informations keeps showing.<br><br> Parallel version (MPI), running on 1 processors<br><br> Current dimensions of program PWSCF are:<br> Max number of different atomic species (ntypx) = 10<br> Max number of k-points (npk) = 40000<br> Max angular momentum in pseudopotentials (lmaxx) = 3<br> Waiting for input...<br> Reading input from standard input<br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> Error in routine read_namelists (5010):<br> reading namelist system<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br> stopping
...<br><br>Below are my input parameters<br><br><br>&CONTROL<br> calculation = 'relax' ,<br> title = 'abnnh44'<br> restart_mode = 'from_scratch' ,<br> prefix = 'abnnh44rlx'<br> outdir = '/home/...' ,<br> pseudo_dir = '/home/..... ,<br> tstress = .true. ,<br> tprnfor = .true. ,<br> /<br> &SYSTEM<br> ibrav = 8,<br> celldm(1) = 36.6767,<br> celldm(2) = 0.64424, <br> celldm(3) = 1.27131,<br> nat = 44,<br> ntyp = 3,<br> ecutwfc = 30 ,<br> ecutrho = 160 , <br> tot_charge = 0.0,<br> ccupations = 'smearing' ,<br> degauss = 0.02 ,<br> smearing = 'marzari-vanderbilt'
,<br> /<br> &ELECTRONS<br> conv_thr = 1.D-6 ,<br> mixing_beta = 0.3D0 ,<br>/<br> &IONS<br> ion_dynamics = 'bfgs' ,<br> pot_extrapolation = 'second_order' ,<br> wfc_extrapolation = 'second_order' ,<br> /<br>ATOMIC_SPECIES<br> B 10.811 B.pbe-n-van_ak.UPF<br> N 14.0067 N.pbe-van_ak.UPF<br> H 1.00794 H.pbe-van_ak.UPF<br>ATOMIC_POSITIONS (angstrom)<br> H 5.075 2.0 6.7473<br> H 7.975 2.0 6.7473<br> H 9.425 2.0 6.7473<br> H 12.275 2.0 6.7473<br> B 5.8 2.0 7.53<br> N 7.25 2.0 7.53<br> B 10.15 2.0 7.53<br> N 11.6 2.0 7.53<br> N 5.075 2.0 8.785<br> B 7.975 2.0 8.785<br> N 9.425 2.0 8.785<br> B 12.275 2.0 8.785<br> B 5.8 2.0 10.04<br> N 7.25 2.0 10.04<br> B 10.15 2.0 10.04<br> N 11.6 2.0 10.04<br> N 5.075 2.0 11.295<br> B 7.975 2.0 11.295<br> N 9.425 2.0 11.295<br> B 12.275 2.0 11.295<br> B 5.8 2.0 12.55<br> N
7.25 2.0 12.55<br> B 10.15 2.0 12.55<br> N 11.6 2.0 12.55<br> N 5.075 2.0 13.805<br> B 7.975 2.0 13.805<br> N 9.425 2.0 13.805<br> B 12.275 2.0 13.805<br> B 5.8 2.0 15.06<br> N 7.25 2.0 15.06<br> B 10.15 2.0 15.06<br> N 11.6 2.0 15.06<br> N 5.075 2.0 16.315<br> B 7.975 2.0 16.315<br> N 9.425 2.0 16.315<br> B 12.275 2.0 16.315<br> B 5.8 2.0 17.57<br> N 7.25 2.0 17.57<br> B 10.15 2.0 17.57<br> N 11.6 2.0 17.57<br> H 5.075 2.0 18.3973<br> H 7.975 2.0 18.3973<br> H 9.425 2.0 18.3973<br> H 12.275 2.0 18.3973 <br>K_POINTS automatic <br> 4 1 1 0 0 0 <br><br><br></pre></div></body></html>