<html><body><div style="color:#000; background-color:#fff; font-family:garamond, new york, times, serif;font-size:12pt"><div>Dr. Gianozzi</div><div>i am new in pwscf calculations:</div><div>wen calculating lattice the code stops!!!!!<br><br><br></div> Program PWSCF v.4.2 starts on 10Sep2012 at 14:52:45<br><br> This program is part of the open-source Quantum ESPRESSO suite<br> for quantum simulation of materials; please acknowledge<br> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);<br> URL http://www.quantum-espresso.org",<br> in publications or presentations arising from this work. More details at<br>
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO<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 iosys : error # 1<br> invalid lattice parameters ( celldm or a )<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br> stopping ...</div></body></html>