<div>Dear friends,</div>
<div> </div>
<div>I am terribly sorry, I made a mistake in my input file. With the coordinates specified in that file (Li 0.5 0.5 0.5, H 0.6 0.0 0.0) I also don't get the error message. The problem seems to occur only for atomic coordinates (Li
0.5 0.5 0.5, H 0.5 0.0 0.0).</div>
<div> </div>
<div>Thank you for your patience.</div>
<div> </div>
<div>Sincerely,</div>
<div> </div>
<div>Sergey Levchenko,</div>
<div>University of Penn.<br><br> </div>
<div><span class="gmail_quote">On 9/12/07, <b class="gmail_sendername">Xunlei Ding</b> <<a href="mailto:ding@sissa.it">ding@sissa.it</a>> wrote:</span>
<blockquote class="gmail_quote" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid">Dear Eyvaz,<br><br>Yes, I did the same test as you, and no error like "Wrong atomic<br>coordinates" was found.
<br>But when I used xcrysten to see the input file,<br>it was found that the distance between H and Li is about 0.4A.<br>I am not sure whether some versions of espresso will think this too<br>close distance as "Wrong atomic coordinates".
<br><br>My suggestion to Sergey is:<br>at first, check what Eyvaz has said , ie "Check your own file in your<br>computer whether it contains any extra symbol at the end of a line<br>(usually ^M due to DOS, Windows).".
<br>If no problem, then add "crystal" to the line "ATOMIC_POSITIONS" to see<br>what will happen.<br><br>Best regards,<br>Ding<br><br>Eyvaz Isaev wrote:<br><br>>Hi Sergei,<br>><br>>--- Sergey Levchenko <
<a href="mailto:levuser@gmail.com">levuser@gmail.com</a>> wrote:<br>><br>><br>>>I think I know what my mistake was. I specified<br>>>atomic_positions card with default option which is ><br>>>
<br>>><br>>alat, but that is still in cartesian coordinates,<br>><br>><br>>>right? I wanted to specify in the basis of the<br>>>lattice vectors. Do I have to use option crystal?<br>>><br>
>><br>><br>>No, the error is not related to specifing atomic<br>>coordinates either in cartesian or wrt lattice<br>>vectors. Of course, you will find incorrect symmetry<br>>if you setup atomic positions improperly. This will
<br>>result in incorrect total energy.<br>><br>>Actually I used your input file, except<br>>Pseudopotentials name, but did not observe any message<br>>like you mentioned (more strictly, no message). So,<br>
>your input file looks correct. Check your own file in<br>>your computer whether it contains any extra symbol at<br>>the end of a line (usually ^M due to DOS, Windows).<br>>Use "vi" editor for this purpose.
<br>>It might also be you need an extra blank at the<br>>beginning of these lines.<br>><br>>Bests,<br>>Eyvaz.<br>><br>><br>>>Here is my input:<br>>><br>>>LiH<br>>>&CONTROL<br>
>> calculation = 'scf'<br>>> restart_mode = 'from_scratch'<br>>> prefix = 'lih'<br>>> pseudo_dir = '/workspace/lev/PWSCF/LiH'<br>>> outdir = '/workspace/lev/PWSCF/LiH'
<br>>> iprint = 2<br>>> verbosity = 'high'<br>>> tprnfor = .true.<br>>>/<br>>>&SYSTEM<br>>> ibrav = 0,<br>>> celldm(1) = 7.5557540587,<br>
>> nat = 2,<br>>> ntyp = 2,<br>>> ecutwfc = 70.0,<br>>> occupations = 'fixed',<br>>> nosym = .true.<br>>>/<br>>>&ELECTRONS<br>>> conv_thr =
1.D-6,<br>>> mixing_beta = 0.3D0,<br>>>/<br>>>ATOMIC_SPECIES<br>>>Li 1.0 li-3.ncpp<br>>>H 1.0 h.ncpp<br>>>ATOMIC_POSITIONS<br>>>Li 0.5 0.5 0.5<br>>>H 0.6 0.0 0.0<br>>>K_POINTS {automatic}
<br>>>4 4 4 0 0 0<br>>>CELL_PARAMETERS<br>>>0.0 0.5 0.5<br>>>0.5 0.0 0.5<br>>>0.5 0.5 0.0<br>>><br>>>Thanks!<br>>><br>>>Sergey.<br>>><br>>>On 9/11/07, Eyvaz Isaev <
<a href="mailto:eyvaz_isaev@yahoo.com">eyvaz_isaev@yahoo.com</a>><br>>>wrote:<br>>><br>>><br>>>>Hi Sergey,<br>>>><br>>>>It seems something wrong in your input file. Could<br>
>>><br>>>><br>>>you<br>>><br>>><br>>>>please post your input file?<br>>>>I can suggest that you specify only ireeducible<br>>>><br>>>><br>>>atomic
<br>>><br>>><br>>>>positions while all atomic positions have to be<br>>>>listed.<br>>>><br>>>>Bests,<br>>>>Eyvaz.<br>>>><br>>>>--- Sergey Levchenko <
<a href="mailto:levuser@gmail.com">levuser@gmail.com</a>> wrote:<br>>>><br>>>><br>>>><br>>>>>Hi!<br>>>>><br>>>>>I've encountered a peculiar problem. I want to
<br>>>>><br>>>>><br>>>run<br>>><br>>><br>>>>>PWSCF 3.2 for the<br>>>>>following atomic system:<br>>>>><br>>>>>Li 0.5 0.5 0.5<br>>>>>H
0.5 0.0 0.0<br>>>>><br>>>>>lattice vectors (fcc):<br>>>>><br>>>>>0.0 0.5 0.5<br>>>>>0.5 0.0 0.5<br>>>>>0.5 0.5 0.0<br>>>>><br>>>>>alat=
7.555754 bohr<br>>>>><br>>>>>I specify ibrav = 0, and nosym true. But the<br>>>>><br>>>>><br>>>program<br>>><br>>><br>>>>>crashes right at the<br>
>>>>beginning with the message:<br>>>>><br>>>>>from setup : error # 1<br>>>>>Wrong atomic coordinates<br>>>>><br>>>>>I get the same message with ibrav=2.
<br>>>>><br>>>>>What could be the problem?<br>>>>><br>>>>>Thank you.<br>>>>><br>>>>>Sincerely,<br>>>>><br>>>>>Sergey Levchenko,
<br>>>>>University of Pennsylvania.<br>>>>><br>>>>><br>>>_______________________________________________<br>>><br>>><br>>>>>Pw_forum mailing list<br>>>>>
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</a><br>>><br>>><br>>>><br>>>><br>>>><br>>-------------------------------------------------------------------<br>><br>><br>>>>Prof. Eyvaz Isaev,<br>>>>Theoretical Physics Department, Moscow State
<br>>>><br>>>><br>>>Institute of Steel & Alloys,<br>>><br>>><br>>>>Russia, and<br>>>>Condensed Matter Theory Group, Uppsala University,<br>>>><br>>>>
<br>>>Sweden<br>>><br>>><br>>>><a href="mailto:Eyvaz.Isaev@fysik.uu.se">Eyvaz.Isaev@fysik.uu.se</a>, <a href="mailto:eyvaz_isaev@yahoo.com">eyvaz_isaev@yahoo.com</a><br>>>><br>>>>
<br>>>><br>>>><br>>>><br>>>><br>>>><br>>____________________________________________________________________________________<br>><br>><br>>>>Got a little couch potato?
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</a><br>>><br>>><br>>><br>><br>><br>>-------------------------------------------------------------------<br>>Prof. Eyvaz Isaev,<br>>Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, and
<br>>Condensed Matter Theory Group, Uppsala University, Sweden <a href="mailto:Eyvaz.Isaev@fysik.uu.se">Eyvaz.Isaev@fysik.uu.se</a>, <a href="mailto:eyvaz_isaev@yahoo.com">eyvaz_isaev@yahoo.com</a><br>><br>><br>>
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