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<DIV><FONT face=Verdana color=#000080 size=2>hi olga Sedelnikova, maybe you use
different psudopotential, normal conserving psudopotential mix
with ultrasoft psudoptential together.</FONT></DIV>
<DIV><FONT face=Verdana color=#000080 size=2>that is wrong.</FONT></DIV>
<DIV><FONT color=#000080>regards,</FONT></DIV>
<DIV><FONT color=#000080>archer GU</FONT></DIV>
<DIV><FONT face=Verdana color=#c0c0c0 size=2>2010-05-08 </FONT></DIV><FONT
face=Verdana color=#000080 size=2>
<HR style="WIDTH: 122px; HEIGHT: 2px" align=left SIZE=2>
</FONT>
<DIV><FONT face=Verdana color=#c0c0c0 size=2><SPAN>archygu</SPAN>
</FONT></DIV><FONT face=Verdana color=#000080 size=2>
<HR>
</FONT>
<DIV><FONT face=Verdana size=2><STRONG>发件人：</STRONG> Olga Sedelnikova
</FONT></DIV>
<DIV><FONT face=Verdana size=2><STRONG>发送时间：</STRONG> 2010-05-07 11:32:00
</FONT></DIV>
<DIV><FONT face=Verdana size=2><STRONG>收件人：</STRONG> pw_forum </FONT></DIV>
<DIV><FONT face=Verdana size=2><STRONG>抄送：</STRONG> </FONT></DIV>
<DIV><FONT face=Verdana size=2><STRONG>主题：</STRONG> [Pw_forum] relax
</FONT></DIV>
<DIV><FONT face=Verdana size=2></FONT> </DIV>
<DIV><FONT face=Verdana size=2>Dear All,<BR><BR>I am trying to optimize NH3
molecul. <BR>The error was:<BR>from readpp : error # 2<BR>inconsistene DFT
read<BR><BR>My input file
was:<BR>&control<BR>calculation='relax',<BR>restart_mode='from_scratch',<BR>prefix='nh3',<BR>disk_io='low',<BR>wf_collect=.TRUE.,<BR>pseudo_dir='',<BR>outdir=''<BR>/<BR>&system<BR>ibrav
= 0,<BR>celldm(1)= 1.0<BR>nat = 4,<BR>ntyp = 2,<BR>ecutwfc = 16.0,<BR>nbnd =
128,<BR>ecutrho=200.0,<BR>occupations='smearing',<BR>degauss=0.02<BR>/<BR>&electrons<BR>mixing_mode='local-TF'<BR>mixing_beta
= 0.7,<BR>conv_thr =
1.0d-6<BR>/<BR>&ions<BR>ion_dynamics='bfgs'<BR>ion_positions='default'<BR>/<BR>ATOMIC_SPECIES<BR>H
1.0d0 H.vbc.UPF<BR>N 16.0d0 N.BLYP.UPF
<BR> CELL_PARAMETERS {cubic}<BR> 30.00000 0.000000
0.000000 <BR> 0.000000 30.000000 0.000000
<BR> 0.000000 0.000000 30.000000<BR>ATOMIC_POSITIONS
{angstrom}<BR> N -1.111
0.001 -1.058 <BR> H
-0.900 -0.555 -1.882 <BR>
H -1.939 -0.397 -0.623
<BR> H -1.349 0.938
-1.372 <BR>K_POINTS {automatic}<BR>1 1 1 0 0 0 <BR><BR>I did not see this
error before.<BR>I great appreciate all your instructions.<BR><BR>
<P class=MsoNormal style="LINE-HEIGHT: 150%"><SPAN lang=EN-US>Best
regards,</SPAN></P>
<P class=MsoNormal style="LINE-HEIGHT: 150%"><SPAN lang=EN-US>Olga
Sedelnikova</SPAN><SPAN lang=EN-US></SPAN></P>
<P class=MsoNormal style="LINE-HEIGHT: 150%"><SPAN lang=EN-US>Nikolaev Institute
of Inorganic Chemistry SB RAS</SPAN></P>
<P class=MsoNormal style="LINE-HEIGHT: 150%"><SPAN lang=EN-US>Novosibirsk,
Russia<BR></SPAN></P><BR></FONT></DIV></BODY></HTML>