Hi <i style="font-family:'Times New Roman';font-size:medium;background-color:rgb(255,255,255)">Elie</i><div><br></div><div><font face="Times New Roman" size="3">As I know in the new version of Quantum Espresso the CELL_PARAMETERS card is different with the version 4.</font></div>
<div><font face="Times New Roman" size="3">it is something like:</font></div><div><br></div><div>cell_parameters {alat|Bohr|Angstrom}</div><div><br></div><div>Also you 'd better get noticed that the XCrysDen is going to be compatible with such parameters especially when you use ibrav=0, so you should use it carefully.</div>
<div>For example you may read position of atoms wrong with the current version of XCrysDen.</div><div><br></div><div>Please change the parameters appropriately and check your job again. Also you can contact me in private and send me your input file to be checked. </div>
<div><br></div><div><br> Best Wishes, m<br><br> <br> <br><br><br>----------------------------------------<br>
Masoud Nahali<br>SUT<br><a href="mailto:masoud.nahali@gmail.com" target="_blank">masoud.nahali@gmail.com</a> <br><a href="http://alum.sharif.edu/~m_nahali" target="_blank">alum.sharif.edu/~m_nahali</a> </div><div><br></div>
<div><br></div><div><br></div><div><blockquote>Professor Marzari,<br>Sorry my mistake, I have not pasted the CELL_PARAMETERS section. The error is still there with the presence of CELL_PARAMETERS.<br>Thanks<br>&control<br>
prefix='Graphyne',<br>
calculation='vc-relax',<br>
restart_mode='from_scratch',<br>
tstress=.true.,<br>
tprnfor=.true.,<br>
verbosity='high',<br>
pseudo_dir =<br>'/home_cluster/fis718/eliemouj/espresso-4.3.2/pseudo',<br>
outdir='/home_cluster/fis718/eliemouj/espresso-4.3.2/Graphyne/GRAPHYNEDIR',<br>
/<br>
&system<br>
ibrav= 0, nat=8, ntyp= 2, ecutwfc =32,<br>ecutrho=288,occupations='smearing', smearing='mv',degauss=0.02<br>
/<br>
&electrons<br>
conv_thr=1.D-7,<br>
mixing_beta=0.3D0,<br>
mixing_mode='local-TF',<br>
diago_david_ndim=2,<br>
/<br>
&ions<br>
ion_dynamics='bfgs'<br>
/<br>
&cell<br>
cell_dynamics='bfgs',<br>
/<br>
CELL_PARAMETERS<br>(alat) {hexagonal}<br>
0.500000000 0.866025404 0.000000000<br>
0.500000000 -0.866025404 0.000000000<br>
0.000000000 0.000000000 6.293266205 .............<br>><i> Date: Wed, 8 Aug 2012 16:27:42 +0200<br>
</i>><i> From: <a href="http://www.democritos.it/mailman/listinfo/pw_forum">nicola.marzari at epfl.ch<br></a>
</i>><i> To: <a href="http://www.democritos.it/mailman/listinfo/pw_forum">pw_forum at pwscf.org<br></a>
</i>><i> Subject: Re: [Pw_forum] reading_namelist error #19<br>
</i>><br><i>
</i>><i> On 08/08/2012 16:18, Elie M wrote:<br>
</i>><i> > Hello all,<br>
</i>><i> ><br>
</i>><i> > &system<br>
</i>><i> > ibrav= 0, celldm(1)= 9.008277, nat=8, ntyp= 2, ecutwfc =32,<br>
</i>><i> > ecutrho=288,occupations='smearing', smearing='mv',degauss=0.02<br>
</i>><br><i>
</i>><br><i>
</i>><i> your unit cell is not well defined - ibrav 0 requires cell_parameters<br>
</i>><br><i>
</i>><i> <a href="http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html#id1486403">http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html#id1486403<br></a>
</i>><br><i>
</i>><br><i>
</i>><br><i>
</i>><i> ----------------------------------------------------------------------<br>
</i>><i> Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL</i></blockquote><div><br><br></div><br>
</div>