<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none" align="left"><span style="FONT-SIZE: 10pt; FONT-FAMILY: 宋体; mso-hansi-font-family: 'Times New Roman'; mso-bidi-font-family: 宋体; mso-font-kerning: 0pt; mso-ansi-language: ZH-CN">Dear Paolo and Stefano:</span></p>
<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none" align="left"><span style="FONT-SIZE: 10pt; FONT-FAMILY: 宋体; mso-hansi-font-family: 'Times New Roman'; mso-bidi-font-family: 宋体; mso-font-kerning: 0pt; mso-ansi-language: ZH-CN"><span style="mso-spacerun: yes"> </span>Thanks for your response!</span></p>
<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none" align="left"><span style="FONT-SIZE: 10pt; FONT-FAMILY: 宋体; mso-hansi-font-family: 'Times New Roman'; mso-bidi-font-family: 宋体; mso-font-kerning: 0pt; mso-ansi-language: ZH-CN"><span style="mso-spacerun: yes"> </span><span style="mso-spacerun: yes"> </span>I'm an newbie bird in this field. I didn't understand the routines implemented in the SUBROUTINE setupmat, frc_blk and wsweight related with the error message though I digged it these days. As the last mail said, I got the good optic frequency (514.4 cm-1) and phonon dos (except some small jags, Paolo has talked the problem recently) of perfect Si cubic supercell (64 atoms) with the similar calculation. The capacity of heat deduced form the phonon-dos with qha method agrees well with the experiments far from the melting point. Thus, I don't know if my system (there is one vacancy in the Si cubic supercell (63 atoms)) is a special case that the QE neglect it? There're two similar error reports in the mailist:</span></p>
<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none" align="left"><span style="FONT-SIZE: 10pt; FONT-FAMILY: 宋体; mso-hansi-font-family: 'Times New Roman'; mso-bidi-font-family: 宋体; mso-font-kerning: 0pt; mso-ansi-language: ZH-CN">------</span></p>
<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none" align="left"><span style="FONT-SIZE: 10pt; FONT-FAMILY: 宋体; mso-hansi-font-family: 'Times New Roman'; mso-bidi-font-family: 宋体; mso-font-kerning: 0pt; mso-ansi-language: ZH-CN"><a href="http://www.democritos.it/pipermail/pw_forum/2005-March/002237.html">http://www.democritos.it/pipermail/pw_forum/2005-March/002237.html</a></span></p>
<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none" align="left"><span style="FONT-SIZE: 10pt; FONT-FAMILY: 宋体; mso-hansi-font-family: 'Times New Roman'; mso-bidi-font-family: 宋体; mso-font-kerning: 0pt; mso-ansi-language: ZH-CN"><a href="http://www.democritos.it/pipermail/pw_forum/2005-September/002985.html">http://www.democritos.it/pipermail/pw_forum/2005-September/002985.html</a></span></p>
<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none" align="left"><span style="FONT-SIZE: 10pt; FONT-FAMILY: 宋体; mso-hansi-font-family: 'Times New Roman'; mso-bidi-font-family: 宋体; mso-font-kerning: 0pt; mso-ansi-language: ZH-CN">But no solution is searched in the forum. </span></p>
<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none" align="left"><span style="FONT-SIZE: 10pt; FONT-FAMILY: 宋体; mso-hansi-font-family: 'Times New Roman'; mso-bidi-font-family: 宋体; mso-font-kerning: 0pt; mso-ansi-language: ZH-CN"> </span></p>
<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none" align="left"><span style="FONT-SIZE: 10pt; FONT-FAMILY: 宋体; mso-hansi-font-family: 'Times New Roman'; mso-bidi-font-family: 宋体; mso-font-kerning: 0pt; mso-ansi-language: ZH-CN">The whole inputfile and detail information with the calculation can be found in the last mail, please see :</span></p>
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<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none" align="left"><span style="FONT-SIZE: 10pt; FONT-FAMILY: 宋体; mso-hansi-font-family: 'Times New Roman'; mso-bidi-font-family: 宋体; mso-font-kerning: 0pt; mso-ansi-language: ZH-CN"><a href="http://www.democritos.it/pipermail/pw_forum/2008-November/010604.html">http://www.democritos.it/pipermail/pw_forum/2008-November/010604.html</a></span></p>
<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none" align="left"><span style="FONT-SIZE: 10pt; FONT-FAMILY: 宋体; mso-hansi-font-family: 'Times New Roman'; mso-bidi-font-family: 宋体; mso-font-kerning: 0pt; mso-ansi-language: ZH-CN"><span style="mso-spacerun: yes"> </span></span></p>
<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none" align="left"><span style="FONT-SIZE: 10pt; FONT-FAMILY: 宋体; mso-hansi-font-family: 'Times New Roman'; mso-bidi-font-family: 宋体; mso-font-kerning: 0pt; mso-ansi-language: ZH-CN">I</span><span style="FONT-SIZE: 10pt; mso-bidi-font-family: 宋体; mso-font-kerning: 0pt; mso-ansi-language: ZH-CN; mso-ascii-font-family: 宋体"><font face="Times New Roman">'</font></span><span style="FONT-SIZE: 10pt; FONT-FAMILY: 宋体; mso-hansi-font-family: 'Times New Roman'; mso-bidi-font-family: 宋体; mso-font-kerning: 0pt; mso-ansi-language: ZH-CN">d like to complete some missed information. The system is a Si cubic supercell consist of 63 Si atoms and one vacancy. The symmetry of the optimized vacancy is D2d with 2x2x2 K-points calculation.<span style="mso-spacerun: yes"> </span>I want to calculate the normal modes(the calculation succed with the help of dynmat.x) and phonon-dos (complained the error message) of the Si-vacancy at gamma point. The nq1, nq2, nq3 in the q2r.x inputfile are 1,1,1. The Bravais lattice vectors are a1=(20.7, 0.0, 0.0) a2=(0.0, 20.7, 0.0) a3=(0.0, 0.0, 20.7) (bohr). The missed Si coordinates and K-points in the last mail are as follows:</span></p>
<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none" align="left"><span style="FONT-SIZE: 10pt; FONT-FAMILY: 宋体; mso-hansi-font-family: 'Times New Roman'; mso-bidi-font-family: 宋体; mso-font-kerning: 0pt; mso-ansi-language: ZH-CN"> ----------<br>
ATOMIC_POSITIONS (crystal)<br>Si 0.001043701 0.001356413 0.001004974<br>Si 0.001048202 0.001362083 0.501007444<br>Si 0.001050455 0.501358186 0.001011586<br>Si 0.001046482 0.501356271 0.501006744<br>
Si 0.501045999 0.001362119 0.001009524<br>Si 0.501044501 0.001357885 0.501005491<br>Si 0.501045740 0.501356317 0.001007885<br>Si 0.001268624 0.252410615 0.251355812<br>Si 0.000829871 0.252408103 0.750663110<br>
Si 0.000827602 0.750310413 0.251352036<br>Si 0.001262791 0.750308542 0.750659026<br>Si 0.500777242 0.253232175 0.253937929<br>Si 0.501321645 0.253227322 0.748086032<br>Si 0.501322298 0.749496729 0.253928447<br>
Si 0.500770698 0.749495531 0.748090481<br>Si 0.250753116 0.000420584 0.250713375<br>Si 0.250755013 0.002301702 0.751301662<br>Si 0.256865117 0.502928662 0.256826867<br>Si 0.256857640 0.499801588 0.745196866<br>
Si 0.751339485 0.002301969 0.250715278<br>Si 0.751334685 0.000419907 0.751296818<br>Si 0.745236573 0.499801834 0.256819546<br>Si 0.745240611 0.502921337 0.745200650<br>Si 0.251395237 0.252410315 0.001231375<br>
Si 0.253975651 0.253231753 0.500736684<br>Si 0.251391646 0.750310650 0.000787549<br>Si 0.253966672 0.749496644 0.501284599<br>Si 0.750701130 0.252408038 0.000789912<br>Si 0.748125761 0.253227313 0.501284115<br>
Si 0.750697263 0.750308834 0.001225338<br>Si 0.748130611 0.749496051 0.500729906<br>Si 0.375594189 0.125617304 0.375554751<br>Si 0.375812394 0.127638235 0.875613809<br>Si 0.387395476 0.621743477 0.387357570<br>
Si 0.376401662 0.625698840 0.874722919<br>Si 0.875651763 0.127638043 0.375773534<br>Si 0.876129022 0.126660907 0.876090121<br>Si 0.874763430 0.625698823 0.376362307<br>Si 0.874120609 0.626013672 0.874082762<br>
Si 0.125958937 0.126661240 0.125920589<br>Si 0.126445899 0.127638963 0.626241808<br>Si 0.127980992 0.626015062 0.127941115<br>Si 0.127330868 0.625698563 0.625649892<br>Si 0.626280048 0.127639302 0.126406316<br>
Si 0.626494904 0.125616262 0.626456526<br>Si 0.625688397 0.625698764 0.127293638<br>Si 0.614715722 0.621743828 0.614674751<br>Si 0.127338800 0.377021600 0.376364662<br>Si 0.127979445 0.376704589 0.874079501<br>
Si 0.126440898 0.875084423 0.375771512<br>Si 0.125960180 0.876054614 0.876088889<br>Si 0.614709072 0.380993663 0.387356636<br>Si 0.625692450 0.377018091 0.874721282<br>Si 0.626500342 0.877104512 0.375554271<br>
Si 0.626279534 0.875085653 0.875613402<br>Si 0.376404049 0.377021434 0.127301609<br>Si 0.387394001 0.380993199 0.614668635<br>Si 0.375810504 0.875084175 0.126401390<br>Si 0.375593817 0.877104386 0.626461944<br>
Si 0.874117288 0.376704764 0.127939639<br>Si 0.874761878 0.377017971 0.625653962<br>Si 0.876127885 0.876054763 0.125921778<br>Si 0.875651286 0.875085803 0.626241226<br>K_POINTS <br>
1<br>0.0 0.0 0.0 1.0<br></span></p>
<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none" align="left"><span style="FONT-SIZE: 10pt; FONT-FAMILY: 宋体; mso-hansi-font-family: 'Times New Roman'; mso-bidi-font-family: 宋体; mso-font-kerning: 0pt; mso-ansi-language: ZH-CN"><span style="mso-spacerun: yes"> </span>I'd like to paste the site where the dynamical matrices file writen by the ph.x again:</span></p>
<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none" align="left"><span style="FONT-SIZE: 10pt; FONT-FAMILY: 宋体; mso-hansi-font-family: 'Times New Roman'; mso-bidi-font-family: 宋体; mso-font-kerning: 0pt; mso-ansi-language: ZH-CN"><a href="http://www.divshare.com/download/5725901-c73">http://www.divshare.com/download/5725901-c73</a></span></p>
<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none" align="left"><span style="FONT-SIZE: 10pt; FONT-FAMILY: 宋体; mso-hansi-font-family: 'Times New Roman'; mso-bidi-font-family: 宋体; mso-font-kerning: 0pt; mso-ansi-language: ZH-CN">You can check or test it. Please be patient for 15 seconds adversting when</span></p>
<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none" align="left"><span style="FONT-SIZE: 10pt; FONT-FAMILY: 宋体; mso-hansi-font-family: 'Times New Roman'; mso-bidi-font-family: 宋体; mso-font-kerning: 0pt; mso-ansi-language: ZH-CN">you download it :). </span></p>
<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none" align="left"><span style="FONT-SIZE: 10pt; FONT-FAMILY: 宋体; mso-hansi-font-family: 'Times New Roman'; mso-bidi-font-family: 宋体; mso-font-kerning: 0pt; mso-ansi-language: ZH-CN"> </span></p>
<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none" align="left"><span style="FONT-SIZE: 10pt; FONT-FAMILY: 宋体; mso-hansi-font-family: 'Times New Roman'; mso-bidi-font-family: 宋体; mso-font-kerning: 0pt; mso-ansi-language: ZH-CN">Thanks in advance!</span></p>
<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none" align="left"><span style="FONT-SIZE: 10pt; FONT-FAMILY: 宋体; mso-hansi-font-family: 'Times New Roman'; mso-bidi-font-family: 宋体; mso-font-kerning: 0pt; mso-ansi-language: ZH-CN">Best regards!</span></p>
<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none" align="left"><span style="FONT-SIZE: 10pt; FONT-FAMILY: 宋体; mso-hansi-font-family: 'Times New Roman'; mso-bidi-font-family: 宋体; mso-font-kerning: 0pt; mso-ansi-language: ZH-CN"> </span></p>
<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none" align="left"><span style="FONT-SIZE: 10pt; FONT-FAMILY: 宋体; mso-hansi-font-family: 'Times New Roman'; mso-bidi-font-family: 宋体; mso-font-kerning: 0pt; mso-ansi-language: ZH-CN">shangy</span></p>
<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none" align="left"><span style="FONT-SIZE: 10pt; FONT-FAMILY: 宋体; mso-hansi-font-family: 'Times New Roman'; mso-bidi-font-family: 宋体; mso-font-kerning: 0pt; mso-ansi-language: ZH-CN">Graduate School of Chinese Academy of Sciences</span></p>
<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none" align="left"><span style="FONT-SIZE: 10pt; FONT-FAMILY: 宋体; mso-hansi-font-family: 'Times New Roman'; mso-bidi-font-family: 宋体; mso-font-kerning: 0pt; mso-ansi-language: ZH-CN"> </span><br>
<br></p>
<div class="gmail_quote">2008/11/5 Stefano de Gironcoli <span dir="ltr"><<a href="mailto:degironc@sissa.it">degironc@sissa.it</a>></span><br>
<blockquote class="gmail_quote" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid">Dear Shangy,<br>what is your system ... i.e. what are your Bravais lattice vectors and<br>values of nq1,nq2,nq3 in your phonon grid ?<br>
<font color="#888888">stefano<br></font>
<div class="Ih2E3d"><br>Paolo Giannozzi wrote:<br>> shangy wrote:<br>><br>><br>>> from frc_blk : error # 1<br>>> wrong total_weight<br>>><br>>> So, what's wrong with it?<br>
>><br>><br>> the case you are trying to run is not correctly implemented,<br>> I think. The algorithm transforming D(q) (force contants in<br>> reciprocal space) into D(R) (force constants in real space)<br>
> assumes a uniform grid of q and the corresponding grid of R.<br>> In the case of q=0 (i.e. R=0) the logic used inside routine<br>> "wsweight" to assign weights breaks down. I never understood<br>> the logic of that routine so I don't know how to fix it.<br>
><br>> Paolo<br>><br><br></div>
<div>
<div></div>
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