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Ok i know where was my problem. Thank Gabriele!<br><br>I was not using the equilibrium configuration under that potential..<br><br><br>best<br><br>Yongduo<br><br><br>UCLA<br>MSE department <br><br>> From: pw_forum-request@pwscf.org<br>> Subject: Pw_forum Digest, Vol 26, Issue 76<br>> To: pw_forum@pwscf.org<br>> Date: Fri, 28 Aug 2009 18:58:23 +0200<br>> <br>> Send Pw_forum mailing list submissions to<br>> pw_forum@pwscf.org<br>> <br>> To subscribe or unsubscribe via the World Wide Web, visit<br>> http://www.democritos.it/mailman/listinfo/pw_forum<br>> or, via email, send a message with subject or body 'help' to<br>> pw_forum-request@pwscf.org<br>> <br>> You can reach the person managing the list at<br>> pw_forum-owner@pwscf.org<br>> <br>> When replying, please edit your Subject line so it is more specific<br>> than "Re: Contents of Pw_forum digest..."<br>> <br>> <br>> Today's Topics:<br>> <br>> 1. Re: ph.x can only address LDA potentials? (Gabriele Sclauzero)<br>> 2. << running QE in parallel >> (I. Camps)<br>> 3. Re: << running QE in parallel >> (Lorenzo Paulatto)<br>> 4. Re: << running QE in parallel >> (I. Camps)<br>> 5. Re: << running QE in parallel >> (Lorenzo Paulatto)<br>> 6. Re: << running QE in parallel >> (I. Camps)<br>> 7. Re: << running QE in parallel >> (Duy Le)<br>> 8. Correlated wave-function in real space (Andreas Linscheid)<br>> <br>> <br>> ----------------------------------------------------------------------<br>> <br>> Message: 1<br>> Date: Fri, 28 Aug 2009 08:56:57 +0200<br>> From: Gabriele Sclauzero <sclauzer@sissa.it><br>> Subject: Re: [Pw_forum] ph.x can only address LDA potentials?<br>> To: PWSCF Forum <pw_forum@pwscf.org><br>> Message-ID: <4A977FB9.7070002@sissa.it><br>> Content-Type: text/plain; charset=UTF-8; format=flowed<br>> <br>> Dear pw user,<br>> <br>> ??? wrote:<br>> > Dear Pw user:<br>> > <br>> > <br>> > I am trying to calculate Raman spectrum of some stuff. But it seems <br>> > that the ph.x complains whenever I use potentials other than LDA. It <br>> > gives error messages like:<br>> > <br>> > * The phonon code with ### and raman, elop or elph is not yet <br>> > available.*<br>> <br>> What are you hiding under ###? The only error message that I could find in the ph.x <br>> sources and can match yours is:<br>> <br>> [sclauzer@brenta:/scratch/sclauzer-exec/espresso-4.1/PH]$ grep available *.f90<br>> ...<br>> phq_readin.f90: 'The phonon code with paw and raman, elop or elph is not yet available',1)<br>> ...<br>> <br>> This message does not mean that you cannot use any DFT functional other than LDA, but that <br>> you cannot use PAW together with Raman or El-Ph coupling calculations for instance. You <br>> can always use ultrasoft pseudopotentials (US-PPs) instead of projector augmented waves, <br>> and I think that with US PPs there are no such limitations. For PAW, well you may have to <br>> wait some time, or think about implementing it yourself and then contributing it to the <br>> community.<br>> <br>> <br>> > <br>> > So, is the lda-potentail our only choice? But the calculated <br>> > Raman mode is very bad comparative to the experimental results. For <br>> > instance, SiH4, it gives:<br>> > <br>> > # mode [cm-1] [THz] IR Raman depol<br>> > 1 0.00 0.0000 0.0000 0.0791 0.7500<br>> > 2 0.00 0.0000 0.0000 0.1194 0.7500<br>> > 3 0.00 0.0000 0.0000 0.0679 0.7500<br>> > 4 0.00 0.0000 0.0000 0.0970 0.7500<br>> > 5 0.00 0.0000 0.0000 0.0051 0.7500<br>> > 6 0.00 0.0000 0.0000 0.0235 0.7500<br>> > 7 634.67 19.0268 1.0902 1.1145 0.7500<br>> > 8 634.67 19.0268 1.0902 1.1145 0.7500<br>> > 9 634.67 19.0268 1.0902 1.1145 0.7500<br>> > 10 819.69 24.5735 0.0000 8.4725 0.7500<br>> > 11 819.69 24.5735 0.0000 8.4725 0.7500<br>> > * 12 2524.31 75.6765 0.0000 267.0683 0.0000* ? this <br>> > one?<br>> > 13 2546.65 76.3462 3.3789 81.6301 0.7500<br>> > 14 2546.65 76.3462 3.3789 81.6301 0.7500<br>> > 15 2546.65 76.3462 3.3789 81.6301 0.7500<br>> > <br>> > <br>> > but the experimental value is 2187 cm-1<br>> <br>> It may be that LDA overestimates a frequency. Anyway, are you sure you converged with <br>> respect to all relevant parameters, cut-offs,...? What is the lattice parameter you used? <br>> ...?<br>> <br>> regards,<br>> <br>> Gabriele<br>> <br>> <br>> > <br>> > <br>> > best<br>> > <br>> > <br>> > Yongduo<br>> > <br>> > ------------------------------------------------------------------------<br>> > ????? Windows Live ?????? ??????? <br>> > <http://www.microsoft.com/china/windows/windowslive/products/photo-gallery-edit.aspx><br>> > <br>> > <br>> > ------------------------------------------------------------------------<br>> > <br>> > _______________________________________________<br>> > Pw_forum mailing list<br>> > Pw_forum@pwscf.org<br>> > http://www.democritos.it/mailman/listinfo/pw_forum<br>> <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: sclauzer@sissa.it |<br>> | phone: +39 040 3787 511 |<br>> | skype: gurlonotturno |<br>> o ------------------------------------------------ o<br>> <br>> <br><br><br /><hr />搜索本应是快乐的，不是么? 快乐搜索，有问必应！微软隆重推出! <a href='http://bing.com.cn?FORM=M00HCN&Publ=WLHMTAG&Crea=TEXT_Search_Where_You_Are_1X1' target='_new'>立即试用！</a></body>
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