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<body class='hmmessage'><div dir='ltr'>Hi everybody,<div><br></div><div>I have created a input file for pw.x (posted below)</div><div><br></div><div><div>&control</div><div> calculation = 'scf',</div><div> restart_mode='from_scratch',</div><div> pseudo_dir = '/home/material/Desktop/espresso-5.1/pseudo/',</div><div> outdir='/home/material/Desktop/espresso-5.1/',</div><div> prefix = 'he',</div><div> verbosity = 'high'</div><div> /</div><div> &system</div><div> ibrav = 2, </div><div> celldm(1) = 8.0162,</div><div> nat = 14, </div><div> ntyp = 1,</div><div> ecutwfc = 153,</div><div> /</div><div> &electrons</div><div> conv_thr = 1.0e-8</div><div> mixing_beta = 0.7</div><div> /</div><div><br></div><div>ATOMIC_SPECIES</div><div> He 3 He.blyp-hgh.UPF</div><div><br></div><div>ATOMIC_POSITIONS</div><div>He 0.000000 0.000000 0.000000</div><div>He 0.000000 0.000000 4.242000</div><div>He 0.000000 4.242000 0.000000</div><div>He 0.000000 4.242000 4.242000</div><div>He 4.242000 0.000000 0.000000</div><div>He 4.242000 0.000000 4.242000</div><div>He 4.242000 4.242000 0.000000</div><div>He 4.242000 4.242000 4.242000</div><div>He 0.000000 2.121000 2.121000</div><div>He 4.242000 2.121000 2.121000</div><div>He 2.121000 0.000000 2.121000</div><div>He 2.121000 4.242000 2.121000</div><div>He 2.121000 2.121000 0.000000</div><div>He 2.121000 2.121000 4.242000</div><div><br></div><div>K_POINTS (automatic) </div><div> 4 4 4 1 1 1</div></div><div><br></div><div><br></div><div>the problem is that the atomic representation in programs like VESTA and Avogadro is same but the representation in the xcrysden is completely different. Can any one help me out.</div><div><br></div><div>Ghadiyali Mohammed Kader,</div><div>University of Mumbai</div> </div></body>
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