<div dir="ltr">Dear Marcella, thank you!</div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, 26 Feb 2021 at 07:55, Marcella Iannuzzi <<a href="mailto:marci...@gmail.com">marci...@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div><br></div>Hi <div><br></div><div>using the cp2k format it is</div><div>1 1.0 16.825498395006 0.000000000000 0.000000000000 -8.412749197503 14.571309041409 0.000000000000 0.000000000000 0.000000000000 45.000000000000 </div><div>where the first two values (an integer and a real) are the time step index and the time in a MD run.</div><div>Reading from file has been introduced to read the cell from the last snapshot of a variable cell run.</div><div><br></div><div>Regards</div><div>Marcella</div><div><br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Thursday, February 25, 2021 at 7:23:04 PM UTC+1 <a href="mailto:iva...@gmail.com" target="_blank">iva...@gmail.com</a> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Dear all,<div><br></div><div>Let us assume I have the following cell vectors</div><div><div>c1 = ( 16.825498395006 0.000000000000 0.000000000000 )</div><div>c2 = ( -8.412749197503 14.571309041409 0.000000000000 )</div><div>c3 = ( 0.000000000000 0.000000000000 45.000000000000 )</div></div><div><br></div><div>According to the manual, it seems one must invoke the file.dat (or whatever name) such that:</div><div>CELL_FILE_NAME file.dat</div><div><br></div><div>How shall I set file.dat with such c1, c2, c3 vectors? Would it be something like </div><div><div>16.825498395006 0.000000000000 0.000000000000 </div><div> -8.412749197503 14.571309041409 0.000000000000 </div><div>0.000000000000 0.000000000000 45.000000000000 </div></div><div><br></div><div>What is option for CELL_FILE_FORMAT compatible with the above file.dat?</div><div>Thanks a lot for your help </div></blockquote></div>
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