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<div class="moz-cite-prefix">Use as many as you have, I would say,
but in practice the check in pw2wannier90.f90 that produces that
error checks that the difference between the two values is <
1.e-6. You can find this information if you open the
pw2wannier90.f90 source file, grep for 'Something wrong' and read
the lines above to see what is checked.<br>
<br>
In your case, the difference is ~0.5% (0.165 vs. 0.164),
definitely too large.<br>
<br>
Giovanni<br>
<br>
<br>
On 09/17/2014 03:30 PM, Tommaso Francese wrote:<br>
</div>
<blockquote
cite="mid:B40AB0D9-903D-4D78-90BE-48B6E2F1ED70@gmail.com"
type="cite">
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Dear all,
<div>im working on a monoclinic structure, but when i run the
<file>.win with pw2wan90.x it complains, as you can see
below:</div>
<div><br>
</div>
<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) = -0.16527961421793574 at(i,j)=
-0.16416004900054443 </div>
</div>
<div style="margin: 0px; font-size: 11px; font-family: Menlo;"><br>
</div>
<div style="margin: 0px;">i know that it is necessary to use the
output QE file for the definition of the unit_cell_cart in
Wannier90, and switch to Ang or Borh as i prefer, but being the
monoclinic structure (space group P21/c ) a little bit complex
than the common used in the tutorials, how many significant
digits should i have to use in the definition of the third
vector?</div>
<div style="margin: 0px;">I attach the output file for being clear
and let you suggest to me how to fix this issue.</div>
<div style="margin: 0px;"><br>
</div>
<div style="margin: 0px;">
<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;">
bravais-lattice index = -12</div>
<div style="margin: 0px; font-size: 11px; font-family: Menlo;">
lattice parameter (alat) = 9.7185 a.u.</div>
<div style="margin: 0px; font-size: 11px; font-family: Menlo;">
unit-cell volume = 946.7127 (a.u.)^3</div>
<div style="margin: 0px; font-size: 11px; font-family: Menlo;">
number of atoms/cell = 12</div>
<div style="margin: 0px; font-size: 11px; font-family: Menlo;">
number of atomic types = 2</div>
<div style="margin: 0px; font-size: 11px; font-family: Menlo;">
number of electrons = 96.00</div>
<div style="margin: 0px; font-size: 11px; font-family: Menlo;">
number of Kohn-Sham states= 60</div>
<div style="margin: 0px; font-size: 11px; font-family: Menlo;">
kinetic-energy cutoff = 30.0000 Ry</div>
<div style="margin: 0px; font-size: 11px; font-family: Menlo;">
charge density cutoff = 300.0000 Ry</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;
min-height: 13px;"><br>
</div>
<div style="margin: 0px; font-size: 11px; font-family: Menlo;">
celldm(1)= 9.718484 celldm(2)= 1.011842 celldm(3)=
1.032453</div>
<div style="margin: 0px; font-size: 11px; font-family: Menlo;">
celldm(4)= 0.000000 celldm(5)= -0.159000 celldm(6)=
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;">
crystal axes: (cart. coord. in units of alat)</div>
<div style="margin: 0px; font-size: 11px; font-family: Menlo;">
a(1) = ( 1.000000 0.000000 0.000000 ) </div>
<div style="margin: 0px; font-size: 11px; font-family: Menlo;">
a(2) = ( 0.000000 1.011842 0.000000 ) </div>
<div style="margin: 0px; font-size: 11px; font-family: Menlo;">
a(3) = ( -0.164160 0.000000 1.019319 )</div>
<div style="margin: 0px; font-size: 11px; font-family: Menlo;"><br>
</div>
<div style="margin: 0px;">Best,</div>
<div style="margin: 0px;">Tommaso Francese</div>
<div style="margin: 0px;">Universitą Cą Foscari di Venezia</div>
</div>
<br>
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<br>
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</pre>
</blockquote>
<br>
<br>
<pre class="moz-signature" cols="72">--
Giovanni Pizzi
Post-doctoral Research Scientist
EPFL STI IMX THEOS
MXC 340 (Bātiment MXC)
Station 12
CH-1015 Lausanne (Switzerland)
Phone: +41 21 69 31124</pre>
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