Hi, I am trying to do the scf calculation on unit cell GaAs. But i am continously observing an error "Error while parsing atomic positions" while running it. I have checked the program several times but still not able to troubleshoot. I am attaching my input and output file result along.
*input file* &control calculation='scf' restart_mode='from_scratch' prefix='GaAs' wf_collect=.true., pseudo_dir = '/root/pseudo', outdir='/root/poonamGaAs/temp', / &system ibrav=2, nat=10, ntyp= 2,celldm(1) = 10.20, ecutwfc = 25.0,ecutrho=300, occupations ='fixed', / &electrons mixing_beta = 0.1 mixing_mode = 'plain' conv_thr = 1.0e-5 diagonalization = 'david' / ATOMIC_SPECIES Ga 69.72 Ga.pbe-n-van.UPF As 74.92 As.pbe-n-van.UPF ATOMIC_POSITIONS {crystal} Ga 0.O 0.0 1.0 Ga 1.0 0.0 0.0 Ga 0.5 0.0 0.5 As 0.75 0.25 0.75 As 0.25 0.25 0.25 Ga 0.5 0.5 1.0 Ga 1.0 0.5 0.5 As 0.25 0.75 0.75 As 0.75 0.75 0.25 Ga 0.0 1.0 0.0 K_POINTS {automatic} 4 4 2 0 0 0 *Output file is *[eval_infix.c] A parsing error occurred helper string: 0.O error code: Error: invalid token: O Program PWSCF v.4.3.1 starts on 25Sep2012 at 15:39:46 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "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 card_atomic_positions : error # 1 Error while parsing atomic position card. %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... I have tried running this file with all the versions of quantum espresso but error is same.. I will be highly thankful if somebody can give some suggestion. Thanks and Regards, Kajal Jindal University of Delhi -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120925/dc5d721b/attachment.htm