<div dir="ltr">"patch -p1 < file"<br></div><div class="gmail_extra"><br><div class="gmail_quote">On Fri, Jan 26, 2018 at 8:08 PM, José C. Conesa <span dir="ltr"><<a href="mailto:jcconesa@icp.csic.es" target="_blank">jcconesa@icp.csic.es</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div text="#000000" bgcolor="#FFFFFF">
It does not work. I get this error:<br>
<br>
diff: unrecognized option '--git'<span class="HOEnZb"><font color="#888888"><br>
<br>
JC</font></span><div><div class="h5"><br>
<div class="m_-3663623957443490427moz-cite-prefix">El 26/01/2018 a las 19:34, Paolo
Giannozzi escribió:<br>
</div>
<blockquote type="cite">
<div dir="ltr">
<div>Please try this patch:<br>
diff --git a/Modules/latgen.f90 b/Modules/latgen.f90<br>
index 39a12f81a..6d00f060a 100644<br>
--- a/Modules/latgen.f90<br>
+++ b/Modules/latgen.f90<br>
@@ -571,7 +571,7 @@ SUBROUTINE abc2celldm ( ibrav,
a,b,c,cosab,cosac,cosbc, celldm )<br>
celldm(5) = cosac<br>
celldm(6) = cosab<br>
!<br>
- ELSE IF ( ibrav ==-12 ) THEN<br>
+ ELSE IF ( ibrav ==-12 .OR. ibrav ==-13 ) THEN<br>
!<br>
! ... monoclinic P lattice, unique axis b<br>
!<br>
</div>
P.<br>
<div class="gmail_extra"><br>
<div class="gmail_quote">On Fri, Jan 26, 2018 at 6:51 PM, José
C. Conesa <span dir="ltr"><<a href="mailto:jcconesa@icp.csic.es" target="_blank">jcconesa@icp.csic.es</a>></span>
wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div text="#000000" bgcolor="#FFFFFF">
<p><font face="Helvetica, Arial, sans-serif">Hi,</font></p>
<p><font face="Helvetica, Arial, sans-serif">Using
qe-6.2.1 I was puzzled by some </font><font face="Helvetica, Arial, sans-serif"><font face="Helvetica, Arial, sans-serif">pw.x </font>results
obtained when using an input file containing these
lines:</font></p>
<p><font face="Helvetica, Arial, sans-serif">....</font></p>
<p><font face="Helvetica, Arial, sans-serif"> &system<br>
ibrav=-13,uniqueb=.true.<br>
space_group=12<br>
A=14.3100,B=6.3383,C=10.1995<br>
cosAC=-0.70644<br>
...</font></p>
<p><font face="Helvetica, Arial, sans-serif">until I
realized that the corresponding output contained
these lines:</font></p>
<p><font face="Helvetica, Arial, sans-serif">
celldm(1)= 27.041981 celldm(2)= 0.442928
celldm(3)= 0.712753<br>
celldm(4)= 0.000000 celldm(5)= 0.000000
celldm(6)= 0.000000<br>
</font></p>
<p><font face="Helvetica, Arial, sans-serif">That is,
the monoclinic angle was not taken into account.
Giving the angle parameter with cosAB or cos BC
changed nothing. I only could obtain the correct
resullts using an input file with these lines:<br>
</font></p>
<p>.....<br>
<font face="Helvetica, Arial, sans-serif"><font face="Helvetica, Arial, sans-serif"> &system<br>
ibrav=-13,uniqueb=.true.<br>
space_group=12<br>
A=14.3100,B=6.3383,C=10.1995<br>
celldm(5)=-0.70644</font></font></p>
<p><font face="Helvetica, Arial, sans-serif"><font face="Helvetica, Arial, sans-serif">.....<br>
</font></font></p>
<p><font face="Helvetica, Arial, sans-serif"><font face="Helvetica, Arial, sans-serif">Then I get in
output, as expected:</font></font></p>
<p><font face="Helvetica, Arial, sans-serif"><font face="Helvetica, Arial, sans-serif">
celldm(1)= 27.041981 celldm(2)= 0.442928
celldm(3)= 0.712753<br>
celldm(4)= 0.000000 celldm(5)= -0.706440
celldm(6)= 0.000000</font></font></p>
<p><font face="Helvetica, Arial, sans-serif"><font face="Helvetica, Arial, sans-serif">If I change
the unit cell definition so that the unique axis
is c, and use </font></font><font face="Helvetica, Arial, sans-serif"><font face="Helvetica, Arial, sans-serif"><font face="Helvetica, Arial, sans-serif"><font face="Helvetica, Arial, sans-serif">ibrav=13
(with the default </font></font></font></font><font face="Helvetica, Arial, sans-serif"><font face="Helvetica, Arial, sans-serif"><font face="Helvetica, Arial, sans-serif"><font face="Helvetica, Arial, sans-serif"><font face="Helvetica, Arial, sans-serif">uniqueb=.false.</font></font></font>)
then cosAB is read correctly. Not reading cosAC
when </font></font><font face="Helvetica, Arial,
sans-serif"><font face="Helvetica, Arial,
sans-serif"><font face="Helvetica, Arial,
sans-serif">ibrav=-13 is obviously a bug that
should be corrected. I did not verify (yet) if
the same problem occurs with ibrav=-12, but I
suspect it may occur also. If some problem
occurs also for other negative ibrav values, I
do not know.</font></font></font></p>
<p><font face="Helvetica, Arial, sans-serif"><font face="Helvetica, Arial, sans-serif"><font face="Helvetica, Arial, sans-serif">By the way,
when explaining the different ibrav values the
manual should include a mention (now absent) to
the possibility of having ibrav=-13, and when
explaining both ibrav=-12 and ibrav=-13 it
should be said, at that same place, that one
must add uniqueb=.true. (although actually
specifying uniqueb should not be necessary, it
might be adopted automatically by the program
when these two negative ibrav values are
detected).</font></font></font></p>
<p><font face="Helvetica, Arial, sans-serif"><font face="Helvetica, Arial, sans-serif"><font face="Helvetica, Arial, sans-serif">Regards,<span class="m_-3663623957443490427HOEnZb"><font color="#888888"><br>
</font></span></font></font></font></p>
<span class="m_-3663623957443490427HOEnZb"><font color="#888888">
<pre class="m_-3663623957443490427m_-6946635839658223488moz-signature" cols="72">--
José C. Conesa
Instituto de Catálisis y Petroleoquímica, CSIC
Marie Curie 2, Cantoblanco
28049 Madrid, Spain
Tel. <a href="tel:+34%20915%2085%2047%2066" value="+34915854766" target="_blank">(+34)915854766</a></pre>
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-- <br>
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<div>Paolo Giannozzi, Dip. Scienze Matematiche
Informatiche e Fisiche,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine,
Italy<br>
Phone <a href="tel:+39%200432%20558216" value="+390432558216" target="_blank">+39-0432-558216</a>, fax <a href="tel:+39%200432%20558222" value="+390432558222" target="_blank">+39-0432-558222</a><br>
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<pre class="m_-3663623957443490427moz-signature" cols="72">--
José C. Conesa
Instituto de Catálisis y Petroleoquímica, CSIC
Marie Curie 2, Cantoblanco
28049 Madrid, Spain
Tel. <a href="tel:+34%20915%2085%2047%2066" value="+34915854766" target="_blank">(+34)915854766</a></pre>
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