Dear All, Please help me reconcile this persistent error. I am trying to run relax calculation of Armchir BN nanoribbons. This error informations keeps showing.
Parallel version (MPI), running on 1 processors 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 Waiting for input... Reading input from standard input %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine read_namelists (5010): reading namelist system %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... Below are my input parameters &CONTROL calculation = 'relax' , title = 'abnnh44' restart_mode = 'from_scratch' , prefix = 'abnnh44rlx' outdir = '/home/...' , pseudo_dir = '/home/..... , tstress = .true. , tprnfor = .true. , / &SYSTEM ibrav = 8, celldm(1) = 36.6767, celldm(2) = 0.64424, celldm(3) = 1.27131, nat = 44, ntyp = 3, ecutwfc = 30 , ecutrho = 160 , tot_charge = 0.0, ccupations = 'smearing' , degauss = 0.02 , smearing = 'marzari-vanderbilt' , / &ELECTRONS conv_thr = 1.D-6 , mixing_beta = 0.3D0 , / &IONS ion_dynamics = 'bfgs' , pot_extrapolation = 'second_order' , wfc_extrapolation = 'second_order' , / ATOMIC_SPECIES B 10.811 B.pbe-n-van_ak.UPF N 14.0067 N.pbe-van_ak.UPF H 1.00794 H.pbe-van_ak.UPF ATOMIC_POSITIONS (angstrom) H 5.075 2.0 6.7473 H 7.975 2.0 6.7473 H 9.425 2.0 6.7473 H 12.275 2.0 6.7473 B 5.8 2.0 7.53 N 7.25 2.0 7.53 B 10.15 2.0 7.53 N 11.6 2.0 7.53 N 5.075 2.0 8.785 B 7.975 2.0 8.785 N 9.425 2.0 8.785 B 12.275 2.0 8.785 B 5.8 2.0 10.04 N 7.25 2.0 10.04 B 10.15 2.0 10.04 N 11.6 2.0 10.04 N 5.075 2.0 11.295 B 7.975 2.0 11.295 N 9.425 2.0 11.295 B 12.275 2.0 11.295 B 5.8 2.0 12.55 N 7.25 2.0 12.55 B 10.15 2.0 12.55 N 11.6 2.0 12.55 N 5.075 2.0 13.805 B 7.975 2.0 13.805 N 9.425 2.0 13.805 B 12.275 2.0 13.805 B 5.8 2.0 15.06 N 7.25 2.0 15.06 B 10.15 2.0 15.06 N 11.6 2.0 15.06 N 5.075 2.0 16.315 B 7.975 2.0 16.315 N 9.425 2.0 16.315 B 12.275 2.0 16.315 B 5.8 2.0 17.57 N 7.25 2.0 17.57 B 10.15 2.0 17.57 N 11.6 2.0 17.57 H 5.075 2.0 18.3973 H 7.975 2.0 18.3973 H 9.425 2.0 18.3973 H 12.275 2.0 18.3973 K_POINTS automatic 4 1 1 0 0 0 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20131014/fd46fdb0/attachment.html
