Dear Axel,<div><br></div><div> Based on your reply, I chose two similar Pseudo Potentials namely N.pbe-van-bm.UPF and O.pbe-van-bm.UPF and have succeeded in generating a new mixed PP. But, how to confirm the pp's quality? What tests about PP I should make?</div>
<div> Thank you very much!</div><div><br></div><div>Y. -W. Fang</div><div><div><br><div class="gmail_quote">2012/8/1 Axel Kohlmeyer <span dir="ltr"><<a href="mailto:akohlmey@gmail.com" target="_blank">akohlmey@gmail.com</a>></span><br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div class="im">On Wed, Aug 1, 2012 at 4:21 AM, Yue-Wen Fang <<a href="mailto:yuewen.fang@gmail.com">yuewen.fang@gmail.com</a>> wrote:<br>
> Dear all,<br>
><br>
> I want to create a new pesudo potential with virtual.x, but error occurs.<br>
> It shows different nqf are not implemented, but i don't know to handle<br>
> this problem and I am also puzzled by the words such as nqf and nqls in the<br>
> file virtual.f90 which locate at ~/espresso/upftools.<br>
<br>
</div>nqf obviously refers to the number of Q-functions. please check<br>
out the derivation of ultra-soft pseudopotentials for details.<br>
<div class="im"><br>
> If it is convenient for you, pls give me some advice to curb the problem.<br>
<br>
</div>for creating useful "mixed" pseudopotentials with virtual.x,<br>
the two original potential files have to be (technically) as<br>
similar as possible. in many cases it unfortunately means,<br>
that you have to (re-)create the two potentials yourself<br>
based on the provided data (with a few tweaks here and<br>
there) to make certain, they are compatible.<br>
<br>
axel.<br>
<div><div class="h5"><br>
> Thank you.<br>
><br>
> Regards<br>
> Y.-W. Fang<br>
><br>
> The details are showed below:<br>
> console ~/Examples/pwscf/Ding0731/test1/virtual 09:56:41 >virtual.x<br>
><br>
> Generate the UPF pseudopotential for a virtual atom<br>
> combining two pseudopootentials in UPF format<br>
><br>
> Input PP file # 1 in UPF format > F.pbe-n-van.UPF<br>
> IOS= 0 1 4<br>
> Reading pseudopotential file in UPF format...<br>
> ikk2 525 525 525 525 525<br>
> 525<br>
> 0 0 0 0 0 0<br>
> 0 0 0 0<br>
> ...done<br>
><br>
> Input PP file # 2 in UPF format > O.pbe-van_ak.UPF<br>
> IOS= 0 2 4<br>
> Reading pseudopotential file in UPF format...<br>
> ikk2 525 525 525 525 525<br>
> 525<br>
> 0 0 507 507 507 507<br>
> 0 0 0 0<br>
> ...done<br>
><br>
> New Pseudo = x F.pbe-n-van.UPF + (1-x) O.pbe-van_ak.UPF<br>
> mixing parameter x [0<x<1] = 0.4<br>
> pseudopotentials have different mesh<br>
> 799 737<br>
> 0.000000000000000E+000 0.000000000000000E+000<br>
> 206.066269763000 81.0552407574000<br>
> pseudopotentials have different mesh<br>
> INTERPOLATE = T<br>
> interpolate rho_atc<br>
> done<br>
> interpolate vloc0<br>
> interpolate betar<br>
> interpolate betar<br>
> interpolate betar<br>
> interpolate betar<br>
><br>
><br>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
> from Virtual : error # 1<br>
> different nqf are not implemented (yet)<br>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
> %%%%%%%<br>
><br>
> stopping ...<br>
> Fatal error; unknown error handler<br>
> May be MPI call before MPI_INIT. Error message is MPI_COMM_RANK and code is<br>
> 197<br>
> Fatal error; unknown error handler<br>
> May be MPI call before MPI_INIT. Error message is MPI_ABORT and code is 197<br>
> forrtl: severe (174): SIGSEGV, segmentation fault occurred<br>
> Image PC Routine Line Source<br>
> virtual.x 000000000053C9DD Unknown Unknown Unknown<br>
> virtual.x 000000000040FC51 errore_ 94<br>
> error_handler.f90<br>
> virtual.x 000000000040BF61 compute_virtual_ 312<br>
> virtual.f90<br>
> virtual.x 00000000004050F4 MAIN__ 107<br>
> virtual.f90<br>
> virtual.x 0000000000404C6A Unknown Unknown Unknown<br>
> libc.so.6 0000003606A1C4BB Unknown Unknown Unknown<br>
> virtual.x 0000000000404BAA Unknown Unknown Unkn<br>
><br>
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<span class="HOEnZb"><font color="#888888"><br>
<br>
<br>
--<br>
Dr. Axel Kohlmeyer <a href="mailto:akohlmey@gmail.com">akohlmey@gmail.com</a> <a href="http://goo.gl/1wk0" target="_blank">http://goo.gl/1wk0</a><br>
International Centre for Theoretical Physics, Trieste. Italy.<br>
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