thank you. i shall try it later. <br><br>
<div class="gmail_quote">2009/1/14 Gabriele Sclauzero <span dir="ltr"><<a href="mailto:sclauzer@sissa.it">sclauzer@sissa.it</a>></span><br>
<blockquote class="gmail_quote" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid">Hi,<br><br> maybe try to reduce the mixing parameter alpha_mix, perhaps the default is too high<br>for your system and causes problems in the potential-mixing subroutine.<br>
You can also try to play with the nmix_ph parameter.<br><br>GS<br>
<div class="Ih2E3d"><br>xu yuehua wrote:<br>> error in the phonon calculation! (the 19th phonon problem)È«²¿»Ø¸´<br>> hi all :<br>> my system is a excited state, my aim is to get the phonon phonon at G<br>> point at this state,but i face<br>
> the error is following in the 19 phonon calculation ?<br>><br>> Representation # 19 mode # 19<br>> Self-consistent Calculation<br>> iter # 1 total cpu time : 3876.6 secs <a href="http://av.it/" target="_blank">av.it</a><br>
</div>> <<a href="http://av.it/" target="_blank">http://av.it</a>>.: 3.9<br>
<div class="Ih2E3d">> thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.412E-07<br></div>> iter # 2 total cpu time : 3896.1 secs <a href="http://av.it/" target="_blank">av.it</a> <<a href="http://av.it/" target="_blank">http://av.it</a>>.:<br>
<div class="Ih2E3d">> 10.3<br>> thresh= 0.203E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.891E-09<br></div>> iter # 3 total cpu time : 3918.1 secs <a href="http://av.it/" target="_blank">av.it</a> <<a href="http://av.it/" target="_blank">http://av.it</a>>.:<br>
<div class="Ih2E3d">> 12.9<br>> thresh= 0.298E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.155E-08<br></div>> iter # 4 total cpu time : 3939.5 secs <a href="http://av.it/" target="_blank">av.it</a> <<a href="http://av.it/" target="_blank">http://av.it</a>>.:<br>
<div class="Ih2E3d">> 11.9<br>> thresh= 0.394E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.415E-11<br>> kpoint 7 ibnd 17 solve_linter: root not converged NaN<br>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
> from broyden : error # 3<br>> factorization<br>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>> stopping ...<br>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
> from broyden : error # 3<br>> factorization<br>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>> stopping ...<br>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
> from broyden : error # 3<br>> factorization<br>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>> stopping ...<br>> the error is in the 19th phonon calculation ,before is OK.<br>
> SO i do not know what happened. i need your help.<br>><br>> --<br>> Xu Yuehua<br>> physics Department of Nanjing university<br>> China<br>><br>><br></div>> ------------------------------------------------------------------------<br>
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<br>--<br><br><br>o ------------------------------------------------ o<br>| Gabriele Sclauzero, PhD Student |<br>| c/o: SISSA & CNR-INFM Democritos, |<br>| via Beirut 2-4, 34014 Trieste (Italy) |<br>
| email: <a href="mailto:sclauzer@sissa.it">sclauzer@sissa.it</a> |<br>| phone: +39 040 3787 511 |<br>| skype: gurlonotturno |<br>o ------------------------------------------------ o<br>
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</blockquote></div><br><br clear="all"><br>-- <br>Xu Yuehua<br>physics Department of Nanjing university<br>China<br>