<div>thank you for your reply, but I cannot find this pseudopotential pseudop(2)='Si.vbc',<br> pseudop(3)='H.lda' anywhere, it is a little difficult to find the old format pseudopotential.</div>
<div> <br><br></div>
<div class="gmail_quote">2010/2/23 xirainbow <span dir="ltr"><<a href="mailto:nkxirainbow@gmail.com">nkxirainbow@gmail.com</a>></span><br>
<blockquote class="gmail_quote" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid">Dear Zhou:
<div><br>
<div>I searched the forum and found a input file at <span style="FONT-SIZE: medium; FONT-FAMILY: Simsun"><b>Dec 2002.</b></span></div>
<div><span style="FONT-SIZE: medium; FONT-STYLE: italic; FONT-FAMILY: Simsun"><span style="FONT-SIZE: small; FONT-STYLE: normal; FONT-FAMILY: arial">I hope it can help you. And I think you can find more input file in the mail list.</span></span></div>
<div>This is web:<a href="http://www.democritos.it/pipermail/pw_forum/2002-December/000012.html" target="_blank">http://www.democritos.it/pipermail/pw_forum/2002-December/000012.html</a></div>
<div>The input file is at the end of this mail.</div>
<div><br></div>
<div>Furthermore, I think gbd mode can give you some help about how it works.</div>
<div>You can go into gdb mode by doing the following steps(You can find more information at <a href="http://blog.sina.com.cn/s/blog_5f15ead20100gido.html" target="_blank">http://blog.sina.com.cn/s/blog_5f15ead20100gido.html</a>):</div>
<div><span style="FONT-SIZE: 14px; COLOR: rgb(70,70,70); LINE-HEIGHT: 21px; FONT-FAMILY: simsun">@>./configure --disable-parallel FFLAGS="-g" CFLAGS="-g"</span></div>
<div><span style="FONT-SIZE: 14px; COLOR: rgb(70,70,70); LINE-HEIGHT: 21px; FONT-FAMILY: simsun">
<div>@>make pw</div>
<div>@>cd /home/raman/espresso/example/example01/result</div>
<div>@>gdb /home/raman/espresso/PW/pw.x</div>
<div>@>start <*.<a href="http://scf.in/" target="_blank">scf.in</a>> *.scf.out</div>
<div>@>step</div></span></div>
<div><br></div>
<div><br></div>
<div><span style="FONT-SIZE: medium; FONT-FAMILY: Simsun"><pre> &INPUT ibrav= 4, celldm(1)=12.5680,celldm(3)=2.5,nat=22,ntyp=3,
pseudop(1)='Sn.lda',
pseudop(2)='Si.vbc',
pseudop(3)='H.lda',
pseudo_dir = '../../../PWSCF/pseudo/',
fixatom=0,
isolve=1,
iswitch=1,
nbnd=40,
degauss=0.002,
ltaucry=.false.,
lxkcry=.true.,
tmp_dir='/tmp/',
ecut(1) =12.0,
beta(1) = 0.3,
tr2 = 1.0d-16,
lforce=.true., lstres=.false.,
output_pot='sqrtpot',
/
0.000000000 -0.000000000 1.178356164 1
-0.155714495 -0.269705458 0.932688714 2
0.311428962 -0.000000000 0.932688714 2
-0.155714495 0.269705458 0.932688714 2
0.000000000 -0.000000000 0.789570385 2
-0.500000000 -0.288675135 0.859209179 2
0.500000000 0.288675135 0.859209179 2
0.000000000 -0.000000000 0.468890247 2
-0.500000000 -0.288675135 0.523201586 2
0.500000000 0.288675135 0.523201586 2
-0.338959747 -0.000000000 0.414491591 2
0.169479884 -0.293547752 0.414491591 2
0.169479884 0.293547752 0.414491591 2
-0.336726252 -0.000000000 0.085119367 2
0.168363136 -0.291613492 0.085119367 2
0.168363136 0.291613492 0.085119367 2
-0.166666667 -0.288675135 -0.006575914 2
-0.166666667 0.288675135 -0.006575914 2
0.333333333 0.000000000 -0.006575914 2
-0.166666667 -0.288675135 -0.221469463 3
-0.166666667 0.288675135 -0.221469463 3
0.333333333 0.000000000 -0.221469463 3
'Sn' 1 1 1.0
'Si' 1 2 1.0
'H' 1 3 1.0
0
3 3 1 0 0 0
</pre><pre>Wish you good luck.</pre>
<div><font face="arial"><span style="FONT-SIZE: small"><font face="monospace"><span style="FONT-SIZE: medium; WHITE-SPACE: pre"><br></span></font></span></font></div></span></div>
<div>
<div class="gmail_quote">
<div>
<div></div>
<div class="h5">On Tue, Feb 23, 2010 at 8:31 AM, Wei Zhou <span dir="ltr"><<a href="mailto:zdw2000@gmail.com" target="_blank">zdw2000@gmail.com</a>></span> wrote:<br></div></div>
<blockquote class="gmail_quote" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid">
<div>
<div></div>
<div class="h5">
<div>I just want to read the program of pwscf1.02, but I cannot find any example input ,perhaps it is too old ,but it is simple than the newer version.</div>
<div>so any help will be appreciated. <br clear="all"><br>-- <br>ZhouDawei<br>JiLin Universiyt ,ChangChun ,China<br><a href="mailto:zdw2000@gmail.com" target="_blank">zdw2000@gmail.com</a><br></div><br></div></div>
<div class="im">_______________________________________________<br>Pw_forum mailing list<br><a href="mailto:Pw_forum@pwscf.org" target="_blank">Pw_forum@pwscf.org</a><br><a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>
<br></div></blockquote></div><br><br clear="all"><br>-- <br>____________________________________<br>Hui Wang<br>School of physics, Nankai University, Tianjin, China<br></div></div><br>_______________________________________________<br>
Pw_forum mailing list<br><a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br><a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>
<br></blockquote></div><br><br clear="all"><br>-- <br>ZhouDawei<br>JiLin Universiyt ,ChangChun ,China<br><a href="mailto:zdw2000@gmail.com">zdw2000@gmail.com</a><br>