Hi,<br><br>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.<br>
<br><font size="4"><b>input file</b></font><br><br>&control
<br>    calculation='scf'
<br>    restart_mode='from_scratch'
<br>    prefix='GaAs'
<br>    wf_collect=.true.,
<br>    pseudo_dir = '/root/pseudo',
<br>    outdir='/root/poonamGaAs/temp',
<br>   
<br> /
<br> &system
<br>    ibrav=2, nat=10, ntyp= 2,celldm(1) = 10.20,
<br>    ecutwfc = 25.0,ecutrho=300, occupations ='fixed', 
<br> <br> /
<br> &electrons
<br>    mixing_beta = 0.1
<br>    mixing_mode = 'plain' 
<br>    conv_thr =  1.0e-5
<br>    diagonalization = 'david'  
<br> /
<br> <br>ATOMIC_SPECIES
<br>Ga  69.72  Ga.pbe-n-van.UPF 
<br>As  74.92  As.pbe-n-van.UPF
<br>ATOMIC_POSITIONS {crystal}
<br>Ga 0.O  0.0  1.0
<br>Ga 1.0  0.0  0.0
<br>Ga 0.5  0.0  0.5
<br>As 0.75 0.25 0.75
<br>As 0.25 0.25 0.25
<br>Ga 0.5  0.5  1.0
<br>Ga 1.0  0.5  0.5
<br>As 0.25 0.75 0.75
<br>As 0.75 0.75 0.25<br>Ga 0.0  1.0  0.0
<br> <br> <br>K_POINTS {automatic}
<br>4 4 2 0 0 0
<br><br><font size="4"><b>Output file is<br></b></font>[eval_infix.c] A parsing error occurred<br>helper string:<br>0.O                                                                                                                                                                                                                                                             <br>
error code:   <br>Error: invalid token: O<br><br><br>     Program PWSCF v.4.3.1      starts on 25Sep2012 at 15:39:46 <br><br>     This program is part of the open-source Quantum ESPRESSO suite<br>     for quantum simulation of materials; please cite<br>
         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);<br>          URL <a href="http://www.quantum-espresso.org">http://www.quantum-espresso.org</a>", <br>     in publications or presentations arising from this work. More details at<br>
     <a href="http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO">http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO</a><br><br>     Current dimensions of program PWSCF are:<br>     Max number of different atomic species (ntypx) = 10<br>
     Max number of k-points (npk) =  40000<br>     Max angular momentum in pseudopotentials (lmaxx) =  3<br>     Waiting for input...<br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
     from card_atomic_positions : error #         1<br>     Error while parsing atomic position card.                                                                                                                                                                                                                       <br>
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br>     stopping ...<br>
<br>I have tried running this file with all the versions of quantum espresso but error is same..<br>I will be highly thankful if somebody can give some suggestion.<br><br>Thanks and Regards,<br>Kajal Jindal<br>University of Delhi<br>
<br>