I am trying to check the convergence test of the total energy of the system as a function of cut off energy for MoS2 as first step in QE calculation
My input file is attached, i am getting error # 17 I am new to QE, Any help will be highly appreciated This program is part of the open-source Quantum ESPRESSO suite ???? for quantum simulation of materials; please acknowledge ???????? "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/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 #??????? 17 ????? reading namelist system ?%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% ???? stopping ... &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) = 3.16, celldm(3) = 3.89, nat=? 6, ntyp= 2, ??? ecutwfc = $i, ??? ecutrho = 500, ??? nbnd = 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.pw91-n-van.UPF S??? 32.06?? S.pw91-van_ak.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 Thanks Sohail KKU Saudi Arabia -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120709/ab064f45/attachment-0001.htm
