<HTML><BODY style="word-wrap: break-word; -khtml-nbsp-mode: space; -khtml-line-break: after-white-space; ">Dear All: I am forwarding here this message that was sent directly to me. A reply will follow shortly.<DIV><BR class="khtml-block-placeholder"></DIV><DIV>Dear Zhuzhenye: please, send this kind of messages to this forum (to which you can subscribe from the "users' forum section" of the pwscf home page" <A href="http://www.pwscf.org">www.pwscf.org</A>). Also, do not forget to browse the mailing list's archive before starting a new thread in the list. The archive already contains many answers to many of the questions that you may want to ask. Thaank you for using PWscf and for writing to us.</DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV>Stefano B.</DIV><DIV><BR><DIV><BR><DIV>Begin forwarded message:</DIV><BR class="Apple-interchange-newline"><BLOCKQUOTE type="cite"><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><FONT face="Helvetica" size="4" color="#000000" style="font: 14.0px Helvetica; color: #000000"><B>From: </B></FONT><FONT face="Helvetica" size="4" style="font: 14.0px Helvetica">针叶 朱 <<A href="mailto:coldwind1978@yahoo.com.cn">coldwind1978@yahoo.com.cn</A>></FONT></DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><FONT face="Helvetica" size="4" color="#000000" style="font: 14.0px Helvetica; color: #000000"><B>Date: </B></FONT><FONT face="Helvetica" size="4" style="font: 14.0px Helvetica">April 19, 2006 3:35:30 AM GMT+02:00</FONT></DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><FONT face="Helvetica" size="4" color="#000000" style="font: 14.0px Helvetica; color: #000000"><B>To: </B></FONT><FONT face="Helvetica" size="4" style="font: 14.0px Helvetica"><A href="mailto:stefano.baroni@democritos.it">stefano.baroni@democritos.it</A></FONT></DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><FONT face="Helvetica" size="4" color="#000000" style="font: 14.0px Helvetica; color: #000000"><B>Subject: </B></FONT><FONT face="Helvetica" size="4" style="font: 14.0px Helvetica"><B>how to input crystal structure of Amm2 SrTiO3</B></FONT></DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; min-height: 14px; "><BR></DIV> <DIV>Dear stefano Baroni:</DIV> <DIV>i want to caculate the properties of SrTiO3 under tensile strain. i have known the crystal structure of SrTiO3 under tensile strain is Amm2 space group, and atomic cartesian cooridinate : Sr(0,0,0),Ti(<SPAN lang="EN-US" style="FONT-SIZE: 10.5pt; FONT-FAMILY: 'Times New Roman'; mso-bidi-font-size: 12.0pt; mso-fareast-font-family: 宋体; mso-font-kerning: 1.0pt; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA">(0.5+</SPAN><SPAN style="FONT-SIZE: 10.5pt; FONT-FAMILY: 宋体; mso-bidi-font-size: 12.0pt; mso-font-kerning: 1.0pt; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA; mso-bidi-font-family: 'Times New Roman'">Δ</SPAN><SPAN lang="EN-US" style="FONT-SIZE: 10.5pt; FONT-FAMILY: 'Times New Roman'; mso-bidi-font-size: 12.0pt; mso-fareast-font-family: 宋体; mso-font-kerning: 1.0pt; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA">x,0,0.5),<SPAN lang="EN-US" style="FONT-SIZE: 10.5pt; FONT-FAMILY: 'Times New Roman'; mso-bidi-font-size: 12.0pt; mso-fareast-font-family: 宋体; mso-font-kerning: 1.0pt; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA">O1(0.5+</SPAN><SPAN style="FONT-SIZE: 10.5pt; FONT-FAMILY: 宋体; mso-bidi-font-size: 12.0pt; mso-font-kerning: 1.0pt; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA; mso-bidi-font-family: 'Times New Roman'">Δ</SPAN><SPAN lang="EN-US" style="FONT-SIZE: 10.5pt; FONT-FAMILY: 'Times New Roman'; mso-bidi-font-size: 12.0pt; mso-fareast-font-family: 宋体; mso-font-kerning: 1.0pt; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA">x,0,0) O2(0.25+</SPAN><SPAN style="FONT-SIZE: 10.5pt; FONT-FAMILY: 宋体; mso-bidi-font-size: 12.0pt; mso-font-kerning: 1.0pt; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA; mso-bidi-font-family: 'Times New Roman'">Δ</SPAN><SPAN lang="EN-US" style="FONT-SIZE: 10.5pt; FONT-FAMILY: 'Times New Roman'; mso-bidi-font-size: 12.0pt; mso-fareast-font-family: 宋体; mso-font-kerning: 1.0pt; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA">x,0.25+</SPAN><SPAN style="FONT-SIZE: 10.5pt; FONT-FAMILY: 宋体; mso-bidi-font-size: 12.0pt; mso-font-kerning: 1.0pt; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA; mso-bidi-font-family: 'Times New Roman'">Δ</SPAN><SPAN lang="EN-US" style="FONT-SIZE: 10.5pt; FONT-FAMILY: 'Times New Roman'; mso-bidi-font-size: 12.0pt; mso-fareast-font-family: 宋体; mso-font-kerning: 1.0pt; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA">y,0.5).there is several question about atomic question.</SPAN></SPAN></DIV> <DIV><SPAN lang="EN-US" style="FONT-SIZE: 10.5pt; FONT-FAMILY: 'Times New Roman'; mso-bidi-font-size: 12.0pt; mso-fareast-font-family: 宋体; mso-font-kerning: 1.0pt; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA"><SPAN lang="EN-US" style="FONT-SIZE: 10.5pt; FONT-FAMILY: 'Times New Roman'; mso-bidi-font-size: 12.0pt; mso-fareast-font-family: 宋体; mso-font-kerning: 1.0pt; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA">first, in ATOMIC_POSITION{alat}, is atomic cooridinates along cartesian cooridinate? second in ATOMIC_POSITION{crystal}, is atomic cooridinates along crystal axis of primitive unit cell cooridinate？for hobr and angstrom,the case is same to the alat?</SPAN></SPAN></DIV> <DIV><SPAN lang="EN-US" style="FONT-SIZE: 10.5pt; FONT-FAMILY: 'Times New Roman'; mso-bidi-font-size: 12.0pt; mso-fareast-font-family: 宋体; mso-font-kerning: 1.0pt; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA"><SPAN lang="EN-US" style="FONT-SIZE: 10.5pt; FONT-FAMILY: 'Times New Roman'; mso-bidi-font-size: 12.0pt; mso-fareast-font-family: 宋体; mso-font-kerning: 1.0pt; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA">from symmestry, The SrTiO3 cartesian cooridinate:</SPAN></SPAN></DIV> <DIV><SPAN lang="EN-US" style="FONT-SIZE: 10.5pt; FONT-FAMILY: 'Times New Roman'; mso-bidi-font-size: 12.0pt; mso-fareast-font-family: 宋体; mso-font-kerning: 1.0pt; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA"><SPAN lang="EN-US" style="FONT-SIZE: 10.5pt; FONT-FAMILY: 'Times New Roman'; mso-bidi-font-size: 12.0pt; mso-fareast-font-family: 宋体; mso-font-kerning: 1.0pt; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA">Sr 0.000000 0.000000 0.000000<BR>Ti 0.500000 0.000000 0.500000<BR>O 0.500000 0.000000 0.000000<BR>O 0.250000 -0.250000 0.000000<BR>O 0.750000 -0.250000 0.500000<BR>O 0.750000 -0.250000 0.000000<BR>O 0.250000 -0.250000 0.500000</SPAN></SPAN></DIV> <DIV><SPAN lang="EN-US" style="FONT-SIZE: 10.5pt; FONT-FAMILY: 'Times New Roman'; mso-bidi-font-size: 12.0pt; mso-fareast-font-family: 宋体; mso-font-kerning: 1.0pt; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA"><SPAN lang="EN-US" style="FONT-SIZE: 10.5pt; FONT-FAMILY: 'Times New Roman'; mso-bidi-font-size: 12.0pt; mso-fareast-font-family: 宋体; mso-font-kerning: 1.0pt; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA">but i found that the ion position in still after optimization. please tell me how to input structure of AMM2 SrTiO3?</SPAN></SPAN></DIV> <DIV><SPAN lang="EN-US" style="FONT-SIZE: 10.5pt; FONT-FAMILY: 'Times New Roman'; mso-bidi-font-size: 12.0pt; mso-fareast-font-family: 宋体; mso-font-kerning: 1.0pt; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA"><SPAN lang="EN-US" style="FONT-SIZE: 10.5pt; FONT-FAMILY: 'Times New Roman'; mso-bidi-font-size: 12.0pt; mso-fareast-font-family: 宋体; mso-font-kerning: 1.0pt; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA">There is my inputfile of </SPAN></SPAN></DIV> <DIV><SPAN lang="EN-US" style="FONT-SIZE: 10.5pt; FONT-FAMILY: 'Times New Roman'; mso-bidi-font-size: 12.0pt; mso-fareast-font-family: 宋体; mso-font-kerning: 1.0pt; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA"><SPAN lang="EN-US" style="FONT-SIZE: 10.5pt; FONT-FAMILY: 'Times New Roman'; mso-bidi-font-size: 12.0pt; mso-fareast-font-family: 宋体; mso-font-kerning: 1.0pt; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA">SrTIO3<BR>&CONTROL<BR> title='st'<BR> calculation='relax'<BR> restart_mode = 'from_scratch' ,<BR> outdir = 'tmp' ,<BR> pseudo_dir = '/home/zzy/pwscf/pseudo/' ,<BR> prefix = 'pst' ,<BR> forc_conv_thr=1.0D-4<BR> tstress = .true. ,<BR> tprnfor = .true. ,<BR>/<BR>&SYSTEM<BR> ibrav=9,<BR> celldm(1)=7.5,<BR> celldm(2)=1<BR> celldm(3)=0.955<BR> nat=7,<BR> ntyp=3,<BR> ecutwfc=50,<BR> ecutrho=450<BR>/<BR>&ELECTRONS<BR> conv_thr=1.0d-6<BR>/<BR>&IONS<BR> ion_dynamics = 'bfgs' ,<BR>/<BR>ATOMIC_SPECIES<BR> Sr 87.62000 038-Sr-ca-sp-vgrp.uspp.UPF<BR> Ti 47.88000 022-Ti-ca-sp-vgrp.uspp.UPF<BR> O 15.99960 008-O-ca--vgrp.uspp.UPF<BR>ATOMIC_POSITIONS {crystal}<BR>Sr 0 0 0 0 0 0<BR>Ti 0.5 0 0.5 1 0 0<BR>O 0.5 0 0 1 0 0<BR>O 0.25 -0.25 0.0 1 1 0<BR>O 0.75 -0.25 0.5 1 1 0<BR>O 0.25 -0.25 0.5 1 1 0<BR>O 0.75 -0.25 0 1 1 0<BR>K_POINTS {automatic}<BR>6 6 6 1 1 1<BR></SPAN></SPAN></DIV> <DIV><SPAN lang="EN-US" style="FONT-SIZE: 10.5pt; FONT-FAMILY: 'Times New Roman'; mso-bidi-font-size: 12.0pt; mso-fareast-font-family: 宋体; mso-font-kerning: 1.0pt; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA"><SPAN lang="EN-US" style="FONT-SIZE: 10.5pt; FONT-FAMILY: 'Times New Roman'; mso-bidi-font-size: 12.0pt; mso-fareast-font-family: 宋体; mso-font-kerning: 1.0pt; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA"></SPAN></SPAN> </DIV> <DIV><SPAN lang="EN-US" style="FONT-SIZE: 10.5pt; FONT-FAMILY: 'Times New Roman'; mso-bidi-font-size: 12.0pt; mso-fareast-font-family: 宋体; mso-font-kerning: 1.0pt; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA"><SPAN lang="EN-US" style="FONT-SIZE: 10.5pt; FONT-FAMILY: 'Times New Roman'; mso-bidi-font-size: 12.0pt; mso-fareast-font-family: 宋体; mso-font-kerning: 1.0pt; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA">Regards</SPAN></SPAN></DIV> <DIV><SPAN lang="EN-US" style="FONT-SIZE: 10.5pt; FONT-FAMILY: 'Times New Roman'; mso-bidi-font-size: 12.0pt; mso-fareast-font-family: 宋体; mso-font-kerning: 1.0pt; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA"><SPAN lang="EN-US" style="FONT-SIZE: 10.5pt; FONT-FAMILY: 'Times New Roman'; mso-bidi-font-size: 12.0pt; mso-fareast-font-family: 宋体; mso-font-kerning: 1.0pt; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA"></SPAN></SPAN> </DIV> <DIV><SPAN lang="EN-US" style="FONT-SIZE: 10.5pt; FONT-FAMILY: 'Times New Roman'; mso-bidi-font-size: 12.0pt; mso-fareast-font-family: 宋体; mso-font-kerning: 1.0pt; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA"><SPAN lang="EN-US" style="FONT-SIZE: 10.5pt; FONT-FAMILY: 'Times New Roman'; mso-bidi-font-size: 12.0pt; mso-fareast-font-family: 宋体; mso-font-kerning: 1.0pt; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA"> zhuzhenye</SPAN></SPAN></DIV><P>__________________________________________________<BR>赶快注册雅虎超大容量免费邮箱?<BR><A href="http://cn.mail.yahoo.com">http://cn.mail.yahoo.com</A></P></BLOCKQUOTE></DIV><BR><DIV> <SPAN class="Apple-style-span" style="border-collapse: separate; 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