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<DIV>Sorry, everyone, MS is Materials Studio modeling.</DIV>
<DIV> </DIV>
<DIV> In fact, I found many users, as well as me, have problems on the input defining a based-centered monoclinic cell. For example, a c2m structure with </DIV>
<DIV>a=11.692, b=2.159, c=3.463, beta=103.7, </DIV>
<DIV>A (0.152 0 0.373 )</DIV>
<DIV>B (0.054 0.5 0.976) </DIV>
<DIV>B (0.745 0.5 0.889)</DIV>
<DIV>B (0.946 0.5 0.388)</DIV>
<DIV>As described in the documentation, the input information is:</DIV>
<DIV> ibrav=13,</DIV>
<DIV> celldm(1)=22.09468665493776184528,</DIV>
<DIV> celldm(2)=0.18465617516250427642,</DIV>
<DIV> celldm(3)=0.29618542593226137529,</DIV>
<DIV> celldm(4)=-0.236838146065618621,</DIV>
<DIV> nat=8</DIV>
<DIV> ntyp= 2,</DIV>
<DIV>...</DIV>
<DIV>...</DIV>
<DIV>ATOMIC_POSITIONS {crystal}</DIV>
<DIV>A 0.15200 0.15200 0.37300</DIV>
<DIV>A 0.84800 0.84800 0.62700</DIV>
<DIV>B 0.55400 0.55400 0.97600</DIV>
<DIV>B 0.24500 0.24500 -0.11100</DIV>
<DIV>B 0.44600 0.44600 0.38800</DIV>
<DIV>B 0.44600 0.44600 0.02400</DIV>
<DIV>B 0.75500 0.75500 0.11100</DIV>
<DIV>B 0.55400 0.55400 0.61200</DIV>
<DIV> </DIV>
<DIV>....</DIV>
<DIV>However, this will give us a different structure with that in Materials Studio (MS). I know there is something </DIV>
<DIV>wrong in my input, because the atomic positions I input are directly obtained from the Materials Studio (MS).</DIV>
<DIV>Unfortunately, the transformation matrix from the unit cell to the primitive cell is different between the MS </DIV>
<DIV>and PWSCF, therefore, my input form is not accordance with the PWSCF, but I do not know how to change </DIV>
<DIV>my input. However, If I change the defining form in the PWSCF to the one used in MS, with my input I will </DIV>
<DIV>get a correct structure. </DIV>
<DIV> If some one could get a correct structure of the above parameters with the defining form in the PWSCF, please show me the input file.</DIV>
<DIV></DIV>
<DIV> </DIV>
<DIV> </DIV>
<DIV>Thanks!</DIV></DIV>
<DIV></FONT> </DIV>
<DIV><FONT color=#000080 size=2></FONT> </DIV>
<DIV><FONT color=#c0c0c0 size=2>2009-03-09 </FONT></DIV><FONT color=#000080
size=2>
<HR style="WIDTH: 122px; HEIGHT: 2px" align=left SIZE=2>
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<DIV><FONT color=#c0c0c0 size=2><SPAN>
<DIV>
<DIV><FONT size=2></FONT><FONT
color=#0000ff> ***************************************<BR>Yinwei Li
（李印威）<BR>PHD<BR>State Key Lab of Superhard Materials, Jilin University<BR>2699
Qianjin Str.<BR>130012, Changchun<BR>P. R.
China<BR>********************************************</FONT></DIV></DIV></SPAN></FONT></DIV><FONT
color=#000080 size=2>
<HR>
</FONT>
<DIV><FONT size=2><STRONG>发件人：</STRONG> Paolo Giannozzi </FONT></DIV>
<DIV><FONT size=2><STRONG>发送时间：</STRONG> 2009-03-09 18:47:32 </FONT></DIV>
<DIV><FONT size=2><STRONG>收件人：</STRONG> PWSCF Forum </FONT></DIV>
<DIV><FONT size=2><STRONG>抄送：</STRONG> </FONT></DIV>
<DIV><FONT size=2><STRONG>主题：</STRONG> Re: [Pw_forum] A method on defining a
based-centered monoclinic cell </FONT></DIV>
<DIV><FONT size=2></FONT> </DIV>
<DIV><FONT size=2>
<DIV></DIV>
<DIV>On Mar 7, 2009, at 4:14 , yinwei_li wrote:</DIV>
<DIV></DIV>
<DIV>> In fact, we could change the setting (ibrav=13) in the flib/ </DIV>
<DIV>> latgen.f90 from</DIV>
<DIV>> [...] to [...] which corresponding with the defining form in the MS.</DIV>
<DIV></DIV>
<DIV>MS = manuscript? Master of Science? Multiple Sclerosis?</DIV>
<DIV></DIV>
<DIV>></DIV>
<DIV>> I have tested it and found this way of defining could give us a </DIV>
<DIV>> right structure.</DIV>
<DIV></DIV>
<DIV>do you have any evidence that the current code produces an incorrect</DIV>
<DIV>structure, or that the documentation is incorrect? case ibrav=13 has </DIV>
<DIV>been</DIV>
<DIV>corrected more than once and as far as I know it is both correct and</DIV>
<DIV>consistent with what the documentation says.</DIV>
<DIV></DIV>
<DIV>P.</DIV>
<DIV>---</DIV>
<DIV>Paolo Giannozzi, Democritos and University of Udine, Italy</DIV>
<DIV></DIV>
<DIV></DIV>
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