Well, the error actually is very small, please check carefully next time, since this must only due to your own careless~ in &system, to define the number of band, we use the parameter "nbnd" instead of "nband"......
-- GAO Zhe CMC Lab, Materials Science & Engineering Department, Seoul National University, South Korea At 2012-07-10 17:09:37,"Sohail Ahmad" <sohailphysics at yahoo.co.in> wrote: | 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/20120710/162f6631/attachment.htm