Hi, Eyvaz,<br>
<br>
I think I know what my mistake was. I specified atomic_positions card
with default option which is alat, but that is still in cartesian
coordinates, right? I wanted to specify in the basis of the lattice
vectors. Do I have to use option crystal?<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><div><span class="gmail_quote">On 9/11/07, <b class="gmail_sendername">Eyvaz Isaev</b> <<a href="mailto:eyvaz_isaev@yahoo.com">eyvaz_isaev@yahoo.com</a>> wrote:</span><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
Hi Sergey,<br><br>It seems something wrong in your input file. Could you<br>please post your input file?<br>I can suggest that you specify only ireeducible atomic<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>> Hi!<br>><br>> I've encountered a peculiar problem. I want to run<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 program<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>
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http://www.democritos.it/mailman/listinfo/pw_forum</a><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><br>____________________________________________________________________________________
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