Dear Pw user:
I am trying to calculate Raman spectrum of some stuff. But it seems that the ph.x complains whenever I use potentials other than LDA. It gives error messages like: The phonon code with ### and raman, elop or elph is not yet available. So, is the lda-potentail our only choice? But the calculated Raman mode is very bad comparative to the experimental results. For instance, SiH4, it gives: # mode [cm-1] [THz] IR Raman depol 1 0.00 0.0000 0.0000 0.0791 0.7500 2 0.00 0.0000 0.0000 0.1194 0.7500 3 0.00 0.0000 0.0000 0.0679 0.7500 4 0.00 0.0000 0.0000 0.0970 0.7500 5 0.00 0.0000 0.0000 0.0051 0.7500 6 0.00 0.0000 0.0000 0.0235 0.7500 7 634.67 19.0268 1.0902 1.1145 0.7500 8 634.67 19.0268 1.0902 1.1145 0.7500 9 634.67 19.0268 1.0902 1.1145 0.7500 10 819.69 24.5735 0.0000 8.4725 0.7500 11 819.69 24.5735 0.0000 8.4725 0.7500 12 2524.31 75.6765 0.0000 267.0683 0.0000 ? this one? 13 2546.65 76.3462 3.3789 81.6301 0.7500 14 2546.65 76.3462 3.3789 81.6301 0.7500 15 2546.65 76.3462 3.3789 81.6301 0.7500 but the experimental value is 2187 cm-1 best Yongduo _________________________________________________________________ ????? Windows Live ????????????? http://www.microsoft.com/china/windows/windowslive/products/photo-gallery-edit.aspx -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090828/a8f39ae7/attachment.htm