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<div class="moz-cite-prefix">The problem is that you have a mismatch
between the unit cell specified in Quantum ESPRESSO and in
Wannier. Actually, correcting what I write to you yesterday, if
you use ibrav != 0 you cannot simply copy and paste from the QE
output... The output in fact says:<br>
<br>
<tt> lattice parameter (alat) = 9.7185 a.u.</tt><tt><br>
</tt><tt> [...]</tt><tt><br>
</tt><tt> crystal axes: (cart. coord. in units of alat)</tt><tt><br>
</tt><tt> a(1) = ( 1.000000 0.000000 0.000000
) </tt><tt><br>
</tt><tt> a(2) = ( 0.000000 1.011842 0.000000
) </tt><tt><br>
</tt><tt> a(3) = ( -0.164160 0.000000 1.019319
) </tt><tt><br>
</tt><br>
So the numbers you see must be multiplied by the alat value before
inserting them in Wannier (that wants the value either in Bohr or
in Angstrom). Note that the default of Wannier is ang, the default
of Wannier is Bohr=a.u., so you can either change the default
units (read the Wannier docs or look at the examples to know how)
or manually convert from bohr to ang with the appropriate
conversion factor.<br>
<br>
Be careful to use enough significant digits in the conversion, or
you will keep getting the same error from pw2wan (the two numbers
you see in the error message are the values of one of the
components of the matrix of the cell vectors, one from pw.x and
one from Wannier).<br>
<br>
Giovanni<br>
<br>
<br>
<br>
<br>
On 09/11/2014 02:55 PM, Tommaso Francese wrote:<br>
</div>
<blockquote
cite="mid:C2B6A9AB-14B2-49CE-80AE-908ABBCBD2B5@gmail.com"
type="cite">
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<div style="word-wrap:break-word">Dear all W. users,
<div>i’m quite newbie, and i’m trying to apply the Wannier
approach for better understanding the monoclinic zirconia
behavior. But i’m facing a problem that i’m not able to
overcome, in pw2wannier. </div>
<div><br>
</div>
<div>i’ll attach the input files for scf, nscf, .win and
.pw2wan.</div>
<div><br>
</div>
<div>When i run the pw2wannier90 it crashes saying to me:</div>
<div><br>
</div>
<div>
<div style="margin:0px; font-size:11px; font-family:Menlo">
Parallel version (MPI), running on 1 processors</div>
<div style="margin:0px; font-size:11px; font-family:Menlo;
min-height:13px"><br>
</div>
<div style="margin:0px; font-size:11px; font-family:Menlo">
Reading nscf_save data</div>
<div style="margin:0px; font-size:11px; font-family:Menlo;
min-height:13px"><br>
</div>
<div style="margin:0px; font-size:11px; font-family:Menlo">
Info: using nr1, nr2, nr3 values from input</div>
<div style="margin:0px; font-size:11px; font-family:Menlo;
min-height:13px"><br>
</div>
<div style="margin:0px; font-size:11px; font-family:Menlo">
Info: using nr1s, nr2s, nr3s values from input</div>
<div style="margin:0px; font-size:11px; font-family:Menlo;
min-height:13px"><br>
</div>
<div style="margin:0px; font-size:11px; font-family:Menlo">
IMPORTANT: XC functional enforced from input :</div>
<div style="margin:0px; font-size:11px; font-family:Menlo">
Exchange-correlation = SLA PW PBE PBE ( 1 4 3
4 0)</div>
<div style="margin:0px; font-size:11px; font-family:Menlo">
Any further DFT definition will be discarded</div>
<div style="margin:0px; font-size:11px; font-family:Menlo">
Please, verify this is what you really want</div>
<div style="margin:0px; font-size:11px; font-family:Menlo;
min-height:13px"><br>
</div>
<div style="margin:0px; font-size:11px; font-family:Menlo;
min-height:13px"><br>
</div>
<div style="margin:0px; font-size:11px; font-family:Menlo">
G-vector sticks info</div>
<div style="margin:0px; font-size:11px; font-family:Menlo">
--------------------</div>
<div style="margin:0px; font-size:11px; font-family:Menlo">
sticks: dense smooth PW G-vecs: dense
smooth PW</div>
<div style="margin:0px; font-size:11px; font-family:Menlo">
Sum 2283 911 297 83077
21011 4063</div>
<div style="margin:0px; font-size:11px; font-family:Menlo;
min-height:13px"><br>
</div>
<div style="margin:0px; font-size:11px; font-family:Menlo;
min-height:13px"><br>
</div>
<div style="margin:0px; font-size:11px; font-family:Menlo">
Check: negative/imaginary core charge= -0.000002
0.000000</div>
<div style="margin:0px; font-size:11px; font-family:Menlo;
min-height:13px"><br>
</div>
<div style="margin:0px; font-size:11px; font-family:Menlo">
negative rho (up, down): 2.614E-01 0.000E+00</div>
<div style="margin:0px; font-size:11px; font-family:Menlo;
min-height:13px"><br>
</div>
<div style="margin:0px; font-size:11px; font-family:Menlo">
Spin CASE ( default = unpolarized )</div>
<div style="margin:0px; font-size:11px; font-family:Menlo;
min-height:13px"><br>
</div>
<div style="margin:0px; font-size:11px; font-family:Menlo">
Wannier mode is: standalone </div>
<div style="margin:0px; font-size:11px; font-family:Menlo;
min-height:13px"><br>
</div>
<div style="margin:0px; font-size:11px; font-family:Menlo">
-----------------</div>
<div style="margin:0px; font-size:11px; font-family:Menlo">
*** Reading nnkp </div>
<div style="margin:0px; font-size:11px; font-family:Menlo">
-----------------</div>
<div style="margin:0px; font-size:11px; font-family:Menlo;
min-height:13px"><br>
</div>
<div style="margin:0px; font-size:11px; font-family:Menlo">
Checking info from wannier.nnkp file</div>
<div style="margin:0px; font-size:11px; font-family:Menlo;
min-height:13px"><br>
</div>
<div style="margin:0px; font-size:11px; font-family:Menlo">
Something wrong! </div>
<div style="margin:0px; font-size:11px; font-family:Menlo">
rlatt(i,j) = 0.19444660496227734 at(i,j)=
1.0000000000000000 </div>
</div>
<div style="margin:0px; font-size:11px; font-family:Menlo"><br>
</div>
<div style="margin:0px; font-size:11px; font-family:Menlo"><br>
</div>
<div style="margin:0px; font-size:11px; font-family:Menlo"><br>
</div>
<div style="margin:0px">Can you please help me to solve the
problem?</div>
<div style="margin:0px">Thanks in advance,</div>
<div style="margin:0px">Tommaso Francese</div>
<div style="margin:0px">Univerisità Cà Foscari di Venezia.</div>
<div style="margin:0px"><br>
</div>
</div>
<div style="word-wrap:break-word">
</div>
<div style="word-wrap:break-word">
</div>
<div style="word-wrap:break-word">
</div>
<div style="word-wrap:break-word">
</div>
</blockquote>
<br>
<br>
<pre class="moz-signature" cols="72">--
Giovanni Pizzi
Post-doctoral Research Scientist
EPFL STI IMX THEOS
MXC 340 (Bâtiment MXC)
Station 12
CH-1015 Lausanne (Switzerland)
Phone: +41 21 69 31124</pre>
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