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Dear Pw user:<br><br><br> 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:<br> <br> <b> The phonon code with ### and raman, elop or elph is not yet available.</b><br> <br> 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:<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><b> 12 2524.31 75.6765 0.0000 267.0683 0.0000</b> ? this 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><br>best<br><br><br>Yongduo<br><br /><hr />您可以借助 Windows Live 整理、编辑和 <a href='http://www.microsoft.com/china/windows/windowslive/products/photo-gallery-edit.aspx' target='_new'>共享您的照片。</a></body>
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