<div dir="ltr"><div>dear <br>firstly, thank you for attention to my message,<br>for the input file i have prepared the input file for ZnS material (wurtzite structure) using the pwgui '4 version, i have enter the structure parameters ( a and c lattice parameters) as well as the other parameters ( pseudo potential, cuttoff energy, ;.......etc) and i have visualized the input structure using xcrysden software and the unit cell is perfectly created, but the problem is the creation of supercell because i would do DFT calculation on supercell with differents atom number such as ; 2x2x2 or 3x3x3 but i don't know i should do to realise this using pwgui for this reason i would ask some help if it is possible.</div>
<div>for the pw.x and ph.x</div>
<div>the line command was:</div>
<div>pw.x <<a href="http://ZnS.scf.in">ZnS.scf.in</a>> ZnS.scf.out and the same for phononcalculations but no thing happen<br>thank you<br>best regards <br><br></div>
<div class="gmail_quote">2010/1/28 Ngoc Linh Nguyen <span dir="ltr"><<a href="mailto:nnlinh@sissa.it">nnlinh@sissa.it</a>></span><br>
<blockquote style="BORDER-LEFT: #ccc 1px solid; MARGIN: 0px 0px 0px 0.8ex; PADDING-LEFT: 1ex" class="gmail_quote">Can you specify more detail about input file of your models, and tell us<br>how did you run command lines for pw.x and ph.x.<br>
<br>Linh<br>
<div class="im"><br><br>patriot pershing wrote:<br>> dear please:<br>> i'm a new user of espesso code , i wold do supercell calculations and<br>> i haven't arived to create a supercell wih the needed diensions ( ex:<br>
> 3x3x2) using pwgui for this reason iwould ask if some one can help me.<br>> in he other side i have a problem whe i would excute the code or post<br></div>> processing tools using line command ( pw.x <<a href="http://file.in/" target="_blank">file.in</a> <<a href="http://file.in/" target="_blank">http://file.in</a>>><br>
<div class="im">> file.out or ph.x ..) this doin't work ( but pw.x work using pwgui<br>> perfectly)<br>> thanks for all<br></div>> ------------------------------------------------------------------------<br>
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