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<font face="Calibri">Dear SD,<br>
<br>
With the information you've given, it's difficult to say what the
problem is. If the .nnkp file is correctly generated in step (4), then
I am not sure why it is not found in step (5). Note that one would not
expect the .eig file to exist until pw2wannier90 has been run
successfully in step (5).<br>
<br>
Best wishes,<br>
<br>
Arash<br>
</font>
<pre class="moz-signature" cols="72">--
Dr Arash A Mostofi
Lecturer and RCUK Fellow
Depts of Materials & Physics
Imperial College London
London SW7 2AZ, United Kingdom
</pre>
<br>
<br>
sd.wang000 wrote:
<blockquote
cite="mid:eb6f01.6cf4.12741faa48a.Coremail.sd.wang000@163.com"
type="cite">
<div>Dear all </div>
<div>I have performed the examples in wannier90 code, and the steps
as folllows;</div>
<div>1) compile the pw.x pw2wannier90.x and wannier90.x executables<br>
(the latter is done by typing "make w90" in the root directory<br>
of the Quantum-Espresso distribution)</div>
<div>(2) run pw.x for the scf calculation: <br>
~> ../../../bin/pw.x < seedname.scf > seedname.scf.out</div>
<div>(3) run pw.x for the nscf calculation:<br>
~> ../../../bin/pw.x < seedname.nscf > seedname.nscf.out</div>
<div>(4) run wannier90.x to generate the seedname.nnkp file:<br>
~> ../../../bin/wannier90.x -pp seedname</div>
<div>(5) run pw2wannier90.x<br>
~> ../../../bin/pw2wannier90.x < seedname.pw2wan >
seedname.pw2wan.out</div>
<div>(6) run wannier90.x<br>
~ ../../../bin/wannier90.x seedname<br>
But when use pw2wannier90.x , I have found erro as follows:</div>
<div><em>Program POST-PROC v.4.1 starts ...<br>
Today is 9Mar2010 at 14:41:32 </em></div>
<div><em> Parallel version (MPI)</em></div>
<div><em> Number of processors in use: 1<br>
<br>
Reading nscf_save data</em></div>
<div><em> Planes per process (thick) : nr3 = 40 npp = 40 ncplane
=17280<br>
<br>
Proc/ planes cols G planes cols G columns G<br>
Pool (dense grid) (smooth grid) (wavefct grid)<br>
1 40 13015 344461 40 13015 344461 3871 55859<br>
<br>
<br>
Spin CASE ( default = unpolarized )<br>
<br>
Wannier mode is: standalone <br>
<br>
-----------------<br>
*** Reading nnkp <br>
-----------------<br>
<br>
Could not find the file cnt.nnkp</em><br>
</div>
<div> </div>
<div>but after the step(4), there exites "cnt.nnkp" file, there was
no "cnt.eig" file, I do not know why??</div>
<div> </div>
<div>SD Wang</div>
<div>Southeast University in Nanjing, China</div>
<br>
<br>
<span title="neteasefooter"></span></blockquote>
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