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Hej,
<p>In fact, I used a small fortran program to generate the q-point grid.
The inputs are the reciprocal axes (cart. coord. in units 2 pi/a_0)
and nr1, nr2, nr3. I used nr1=4, nr2=4, nr3=4 to generate
q-points and in the q2r.inp file as well. So, I guess it is
not the problem.
<p>But, if someone want to exchange with me a q-points generator program
in order to compare the grid that I have and to allow me to check that
my troubles are not coming from this. Also, other possible sources
of this problem that I can check are welcome.
<p>With best,
<p>Jorge
<br>
<br>
<p>Paolo Giannozzi wrote:
<blockquote TYPE=CITE>Hi
<p>> I guess there was some error during nscf calculations.
<p>unlikely
<p>> another reason for this could be the use of
<br>> different basis vectors (or symmetry) for phonon and
<br>> q2r programs.
<p>as above
<p>> Please check also nr1, nr2, and nr3 in your q2r.in file.
<p>I vote for this. The q2r code does not check if you provided
<br>the right values for nr1, nr2, nr3 (there is no simple way
<br>to implement this) and it does not even check if you provided
<br>any value at all. In the latter case, unpredictable behaviour
<br>may follow. From the error message, it looks like
<br>nr1=nr2=nr3=0 .
<p>> They should be the same for q-points generation.
<p>exactly: I guess 4, 4, 4, in this case
<p>Paolo
<p>--
<br>Paolo Giannozzi
e-mail: giannozz@nest.sns.it
<br>Scuola Normale Superiore Phone: +39/050509412
<br>Piazza dei Cavalieri 7 Fax:
+39/050509417, 050563513
<br>I-56126 Pisa, Italy
Office: Lab. NEST, Via della Faggiola 19
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<pre>--
Jorge Mario Osorio Guillen |Telephone: (46-018)-471 35 67
Condensed Matter Theory Group|Fax: (46-018)-471 35 24
Department of Physics |e-mail: Jorge.Osorio@fysik.uu.se
Uppsala University |www.fysik4.fysik.uu.se
Box 530 |
SE-751 21 Uppsala-Sweden |</pre>
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