Dear <span id="_user_giannozz@nest.sns.it" style="color: rgb(0, 0, 0);">Paolo and </span>Miguel <br>I will try.<br>Thanks for your reply.<br><br><br>zhentangwang<br><div><span class="gmail_quote">2007/12/20, Paolo Giannozzi <
<a href="mailto:giannozz@nest.sns.it" target="_blank" onclick="return top.js.OpenExtLink(window,event,this)">giannozz@nest.sns.it</a>>:</span><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
<br>On Dec 20, 2007, at 9:57 , Miguel Marti nez wrote:<br><br>> Although 60 Ry looks reasonable, I don't really know.<br>> However, as ecutwfc is more-or-less system independent,<br>> you can take a simple Mn system (let's say fcc Mn with
<br>> celldm(1)~14 bohr, no need to use the full I-43m structure)<br>> and check convergence.<br><br>convergence should be perfect with ecutwfc=55Ry, quite<br>reasonable with ecutwfc=35Ry and ecutrho=300Ry.<br>Coming back to the original problem:
<br>- there are two paragraphs in the user guide, in section<br> "troubleshooting", for self-consistency problems and<br> for the "cdiaghg error" problem<br>- it is very unlikely that the latter is a bug of the code
<br>- mathematical libraries are sometimes a source of<br> trouble: please try to replace mkl with internal<br> blas/lapack or with atlas<br>- the cvs version uses a different (and hoperfully better)<br> distributed-matrix parallelization algorithm
<br>By the way: I seriously doubt that LDA is the good choice<br>for Mn-doped GaAs<br><br>P.<br>---<br>Paolo Giannozzi, Dept of Physics, University of Udine<br>via delle Scienze 208, 33100 Udine, Italy<br>Phone +39-0432-558216, fax +39-0432-558222
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