<div dir="ltr">Dear Paolo,<div><br></div><div>The restart of phonon from v5.0.1 is successful after I rerun the scf run in 5.0.2(with the help of <span style="color:rgb(119,119,119);font-family:arial,sans-serif;font-size:13px;white-space:nowrap">gokhan.sensoy</span>),</div>
<div style>but the problem is still there, i.e., the phonon code still can't restart and run separately in each q points.</div><div style><br></div><div style>this is part of el-ph output file of q#2,<br>_____________________________________________________________________________________________</div>
<div style><div> Program <font color="#ff0000">PHONON v.5.0.2 </font>(svn rev. 9392) starts on 23Dec2012 at 18:19:21</div><div><br></div><div> This program is part of the open-source Quantum ESPRESSO suite</div><div> for quantum simulation of materials; please cite</div>
<div> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);</div><div> URL <a href="http://www.quantum-espresso.org">http://www.quantum-espresso.org</a>",</div><div> in publications or presentations arising from this work. More details at</div>
<div> <a href="http://www.quantum-espresso.org/quote.php">http://www.quantum-espresso.org/quote.php</a></div><div><br></div><div> Parallel version (MPI), running on 64 processors</div><div> K-points division: npool = 8</div>
<div> R & G space division: proc/nbgrp/npool/nimage = 8</div><div><br></div><div> Ultrasoft (Vanderbilt) Pseudopotentials</div><div><br></div><div> Info: using nr1, nr2, nr3 values from input</div><div>
<br></div><div> Info: using nr1s, nr2s, nr3s values from input</div><div><br></div><div> IMPORTANT: XC functional enforced from input :</div><div> Exchange-correlation = PBE ( 1 4 3 4 0)</div><div> EXX-fraction = 0.00</div>
<div> Any further DFT definition will be discarded</div><div> Please, verify this is what you really want</div><div><br></div><div><br></div><div> Parallelization info</div><div> --------------------</div>
<div> sticks: dense smooth PW G-vecs: dense smooth PW</div><div> Min 82 82 24 27912 27912 4472</div><div> Max 83 83 25 27959 27959 4523</div>
<div> Sum 661 661 199 223537 223537 36065</div><div><br></div><div><br></div><div> Check: negative/imaginary core charge= -0.000001 0.000000</div><div> <font color="#ff0000"><b> 2 / 7 q-points for this run, from 1 to 2:</b></font></div>
<div> N xq(1) xq(2) xq(3)</div><div> 1 0.000000000 0.000000000 0.000000000</div><div> 2 0.000000000 0.192450090 0.000000000</div><div> 3 0.000000000 0.384900179 0.000000000</div>
<div> 4 0.000000000 -0.577350269 0.000000000</div><div> 5 0.166666667 0.288675135 0.000000000</div><div> 6 0.166666667 0.481125224 0.000000000</div><div> 7 0.333333333 0.577350269 0.000000000</div>
<div><div><br></div><div><br></div><div> <font color="#ff0000"><b> Calculation of q = 0.0000000 0.0000000 0.0000000</b></font></div><div><br></div><div> Restart after Phonon calculation</div></div><div>_______________________________________________________________________________________</div>
<div><br></div><div><br></div><div><br></div><div style>any suggestion is highly appreciated.</div><div><br></div><div><br></div><div style>All the best</div><div style><br></div><div style>Xiao-long Zhang</div><div style>
<br></div><div style>Institute of Physics, Chinese Academy of Sciences</div></div></div><div class="gmail_extra"><br><br><div class="gmail_quote">On Fri, Dec 21, 2012 at 5:18 PM, Paolo Giannozzi <span dir="ltr"><<a href="mailto:giannozz@democritos.it" target="_blank">giannozz@democritos.it</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Comment out the check: lines 485-486 in PHonon/PH/phq_readin.f90<br>
<br>
P.<br>
<div><div class="h5"><br>
On Fri, 2012-12-21 at 10:10 +0800, Xiaolong Zhang wrote:<br>
> Dear all,<br>
><br>
><br>
> I just learnt there are bugs in Phonon v5.0.1, Dr.Paolo suggest me to<br>
> use the latest v5.0.2, I tried to restart the phonon job in 5.0.2 from<br>
> the 5.0.1 results but it fails:<br>
> _____________________________________________________________<br>
> stopping ...<br>
> stopping ...<br>
> Error in routine phq_readin (1):<br>
> Error in routine phq_readin (1):<br>
> Error in routine phq_readin (1):<br>
> band parallelization not available in phonon<br>
> band parallelization not available in phonon<br>
><br>
><br>
> band parallelization not available in phonon<br>
> _____________________________________________________________<br>
><br>
><br>
> (mpirun_rsh -np 64 /ph.x <<a href="http://prefix.in" target="_blank">prefix.in</a> -npool 8 > prefix.out )<br>
><br>
><br>
> Is it possible to restart the phonon run in 5.0.2 from 5.0.1, cause<br>
> it has took me several days...<br>
><br>
><br>
> Thank you in advance.<br>
><br>
><br>
> All the best<br>
><br>
><br>
> Xiao-long Zhang<br>
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<span class="HOEnZb"><font color="#888888"><br>
--<br>
Paolo Giannozzi, IOM-Democritos and University of Udine, Italy<br>
<br>
<br>
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</font></span></blockquote></div><br></div>