<HTML><BODY style="word-wrap: break-word; -khtml-nbsp-mode: space; -khtml-line-break: after-white-space; ">This issue has been discussed zillions of times in this forum and is well documented in the users' guide available on line.<DIV>Please, take a few minutes to take a glance at:</DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV><A href="http://www.pwscf.org/guide/3.0/html-single/manual.html#SECTION00090000000000000000">http://www.pwscf.org/guide/3.0/html-single/manual.html#SECTION00090000000000000000</A></DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV>I would like to suggest that it is always a good idea to browse the (far from perfect) users's guide, before posting to the NG</DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV>Hope this helps - SB</DIV><DIV><BR class="khtml-block-placeholder"><DIV><DIV><DIV>On Apr 3, 2006, at 3:22 AM, lyw1983 wrote:</DIV><BR class="Apple-interchange-newline"><BLOCKQUOTE type="cite"><DIV>Dear all:<BR> when I calculate the Raman property of SnO using version3.0, a warning occured in the output file as below:<BR> <B>"End of self-consistent calculation<BR><BR> Convergence has been achieved<BR> warning: symmetry operation # 3 not allowed. fractional translation:<BR> 0.5000000 -0.5000000 0.0000000 in crystal coordinates<BR> warning: symmetry operation # 4 not allowed. fractional translation:<BR> 0.5000000 0.5000000 0.0000000 in crystal coordinates<BR> warning: symmetry operation # 7 not allowed. fractional translation:<BR> 0.5000000 0.5000000 0.0000000 in crystal coordinates<BR> warning: symmetry operation # 8 not allowed. fractional translation:<BR> 0.5000000 -0.5000000 0.0000000 in crystal coordinates<BR> warning: symmetry operation # 9 not allowed. fractional translation:<BR> 0.5000000 0.5000000 0.0000000 in crystal coordinates<BR> warning: symmetry operation # 10 not allowed. fractional translation:<BR> 0.5000000 -0.5000000 0.0000000 in crystal coordinates<BR> warning: symmetry operation # 13 not allowed. fractional translation:<BR> 0.5000000 0.5000000 0.0000000 in crystal coordinates<BR> warning: symmetry operation # 14 not allowed. fractional translation:<BR> 0.5000000 -0.5000000 0.0000000 in crystal coordinates"<BR></B>There are results in output file, but I don't know if these warnings affect the results,and I don't know what cause these warnings. My input file as below:<BR> <BR> <B>"&control<BR> calculation = 'scf'<BR> restart_mode='from_scratch',<BR> prefix='SnO',<BR> tstress = .true.<BR> tprnfor = .true.<BR> pseudo_dir = '/home/user56/pwwork/pseudo/',<BR> outdir='/pwscftmp/lyw/tmp/tmp1/'<BR> /<BR> &system<BR> ibrav= 6, celldm(1) =7.2662,celldm(3) =1.2784, nat= 4, ntyp= 2,<BR> ecutwfc =80,<BR> /<BR> &electrons<BR> mixing_beta = 0.7<BR> conv_thr = 1.0d-8<BR> /<BR>ATOMIC_SPECIES<BR> Sn 118.69 Sn.cpi.UPF<BR> O 15.999 O.cpi.UPF<BR>ATOMIC_POSITIONS {crystal}<BR> Sn 0.5 0.0 0.2345447<BR> Sn 0.0 0.5 0.7654553<BR> O 0.0 0.0 0.000<BR> O 0.5 0.5 0.000<BR>K_POINTS {automatic}phonons of SnO at Gamma<BR>8 8 6 0 0 0<BR> &inputph<BR> tr2_ph=1.0d-15,<BR> prefix='SnO',<BR> epsil=.true.,<BR> amass(1)=118.69,<BR> amass(2)=15.999,<BR> trans=.true.,<BR> lraman=.true.,<BR> elop=.true.<BR> recover=.true.<BR> outdir='/pwscftmp/lyw/tmp/tmp1/',<BR> fildyn='SnO.dynG',<BR> /<BR>0.0 0.0 0.0"<BR>Please help me! Thanks very much!<BR></B><BR></DIV><SPAN id="spnSign"></SPAN><BR><BR><BR><BR><BR><BR><DIV style="border-bottom:1px solid #999"></DIV><BR> <FONT color="black" style="font-size:14.8px">你 知 道 2006 年 最 火 爆 的 电 子 邮 箱 吗 ？ </FONT> <BR> <A href="http://www.126.com/help/126fab.htm" target="_blank" style="font-size:13px;line-height:160%;color:blue">多 达 1.1 亿 中 国 人 选 择 网 易 2000 兆 免 费 邮 箱 ， 抢 注 再 得 280 兆 超 大 网 盘 </A></BLOCKQUOTE></DIV><BR><DIV> <SPAN class="Apple-style-span" style="border-collapse: separate; border-spacing: 0px 0px; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: auto; -khtml-text-decorations-in-effect: none; text-indent: 0px; -apple-text-size-adjust: auto; text-transform: none; orphans: 2; white-space: normal; widows: 2; word-spacing: 0px; "><SPAN class="Apple-style-span" style="border-collapse: separate; border-spacing: 0px 0px; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: auto; -khtml-text-decorations-in-effect: none; text-indent: 0px; -apple-text-size-adjust: auto; text-transform: none; orphans: 2; white-space: normal; widows: 2; word-spacing: 0px; "><SPAN class="Apple-style-span" style="border-collapse: separate; border-spacing: 0px 0px; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: auto; -khtml-text-decorations-in-effect: none; text-indent: 0px; -apple-text-size-adjust: auto; text-transform: none; orphans: 2; white-space: normal; widows: 2; word-spacing: 0px; "><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><FONT class="Apple-style-span" size="3"><SPAN class="Apple-style-span" style="font-size: 12px;"><SPAN class="Apple-style-span" style="font-size: 12px; "><SPAN class="Apple-style-span" style="font-size: 12px; ">---</SPAN></SPAN></SPAN></FONT></DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><FONT class="Apple-style-span" size="3"><SPAN class="Apple-style-span" style="font-size: 12px;"><SPAN class="Apple-style-span" style="font-size: 12px; "><SPAN class="Apple-style-span" style="font-size: 12px; ">Stefano Baroni - SISSA</SPAN></SPAN></SPAN></FONT><FONT class="Apple-style-span" size="3"><SPAN class="Apple-style-span" style="font-size: 12px;"><SPAN class="Apple-style-span" style="font-size: 12px; "><SPAN class="Apple-style-span" style="font-size: 12px; "> </SPAN></SPAN></SPAN></FONT><FONT class="Apple-style-span" size="3"><SPAN class="Apple-style-span" style="font-size: 12px;"><SPAN class="Apple-style-span" style="font-size: 12px; "><SPAN class="Apple-style-span" style="font-size: 12px; ">&</SPAN></SPAN></SPAN></FONT><FONT class="Apple-style-span" size="3"><SPAN class="Apple-style-span" style="font-size: 12px;"><SPAN class="Apple-style-span" style="font-size: 12px; "><SPAN class="Apple-style-span" style="font-size: 12px; "> </SPAN></SPAN></SPAN></FONT><FONT class="Apple-style-span" size="3"><SPAN class="Apple-style-span" style="font-size: 12px;"><SPAN class="Apple-style-span" style="font-size: 12px; "><SPAN class="Apple-style-span" style="font-size: 12px; ">DEMOCRITOS National Simulation Center - Trieste</SPAN></SPAN></SPAN></FONT></DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><FONT class="Apple-style-span" size="3"><SPAN class="Apple-style-span" style="font-size: 12px;"><SPAN class="Apple-style-span" style="font-size: 12px; "><SPAN class="Apple-style-span" style="font-size: 12px; ">[+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)</SPAN></SPAN></SPAN></FONT></DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font: normal normal normal 12px/normal Helvetica; min-height: 14px; ; font-size: 12px; "><BR style="; font-size: 12px; "></DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><FONT class="Apple-style-span" size="3"><SPAN class="Apple-style-span" style="font-size: 12px;"><SPAN class="Apple-style-span" style="font-size: 12px; "><SPAN class="Apple-style-span" style="font-size: 12px; ">Please, if possible, don't</SPAN></SPAN></SPAN></FONT><FONT class="Apple-style-span" size="3"><SPAN class="Apple-style-span" style="font-size: 12px;"><SPAN class="Apple-style-span" style="font-size: 12px; "><SPAN class="Apple-style-span" style="font-size: 12px; "> </SPAN></SPAN></SPAN></FONT><FONT class="Apple-style-span" size="3"><SPAN class="Apple-style-span" style="font-size: 12px;"><SPAN class="Apple-style-span" style="font-size: 12px; "><SPAN class="Apple-style-span" style="font-size: 12px; ">send me MS Word or PowerPoint attachments</SPAN></SPAN></SPAN></FONT></DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><FONT class="Apple-style-span" size="3"><SPAN class="Apple-style-span" style="font-size: 12px;"><SPAN class="Apple-style-span" style="font-size: 12px; "><SPAN class="Apple-style-span" style="font-size: 12px; ">Why? See:</SPAN></SPAN></SPAN></FONT><FONT class="Apple-style-span" size="3"><SPAN class="Apple-style-span" style="font-size: 12px;"><SPAN class="Apple-style-span" style="font-size: 12px; "><SPAN class="Apple-style-span" style="font-size: 12px; "> </SPAN></SPAN></SPAN></FONT><A href="http://www.gnu.org/philosophy/no-word-attachments.html"><FONT class="Apple-style-span" color="#0023E9" size="3"><SPAN class="Apple-style-span" style="font-size: 12px;; color: rgb(0, 35, 233); -khtml-text-decorations-in-effect: underline; "><SPAN class="Apple-style-span" style="color: rgb(0, 35, 233); font-size: 12px; -khtml-text-decorations-in-effect: underline; "><SPAN class="Apple-style-span" style="color: rgb(0, 35, 233); font-size: 12px; -khtml-text-decorations-in-effect: underline; ">http://www.gnu.org/philosophy/no-word-attachments.html</SPAN></SPAN></SPAN></FONT></A></DIV><DIV><BR class="khtml-block-placeholder"></DIV><BR class="Apple-interchange-newline"></SPAN></SPAN></SPAN> </DIV><BR></DIV></DIV></BODY></HTML>