Dear QE users I am unable to understand the reason behind error #19 Kindly help
---- http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO ???? 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... ?%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% ???? from? read_namelists? : error #??????? 19 ????? reading namelist system ?%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% ???? stopping ... ------------------------------- #!/bin/sh for i in 30 35 40 45 50 55 60 65 do #j=$[$i*8] echo " calculation ecutoff $i is running " cat >> MoS2$i.in << EOF ?&control ? calculation = 'scf', ? restart_mode = 'from_scratch', ? prefix = 'MoS2', ? pseudo_dir = '/home/sohail/espresso-4.2.1/pseudo', ? outdir = './OUT' ?/ ?&system ? ibrav = 4, celldm(1) = 5.9715031, celldm(3) = 3.89, nat = 6, ntyp = 2, ? ecutwfc = $i, ? ecutrho = 300, ? nband = 10, ? occupations = 'smearing', smearing = 'gaussian', degauss= 0.001, ? nspin = 2, ? starting_magnetization(1) = 0.5d0, ?/ ?&electrons ? mixing_beta = 0.3, ? conv_thr = 1.0d-9, ?/ ATOMIC_SPECIES Mo? 95.96? Mo.pbe-paw-nh.UPF S?? 32.06? S.pbe-van_bm.UPF ATOMIC_POSITIONS {crystal} Mo? 0.33333333? 0.66666667? 0.25000000 Mo? 0.66666667? 0.33333333? 0.75000000 S?? 0.33333333? 0.66666667? 0.62000000 S?? 0.66666667? 0.33333333? 0.12000000 S?? 0.66666667? 0.33333333 -0.62000000 S?? 0.33333333? 0.66666667 -0.12000000 K_POINTS AUTOMATIC 4 4 4 1 1 1 EOF pw.x < MoS2$i.in> MoS2$i.out rm -rf OUT/* done --------------------------------------------------- Sohail Ahmad King Khalid University Saudi Arabia -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120710/32162d3d/attachment.htm
