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<p><font face="Helvetica, Arial, sans-serif">Hi,</font></p>
<p><font face="Helvetica, Arial, sans-serif">Now it runs OK. Thanks!</font></p>
<p><font face="Helvetica, Arial, sans-serif">JC</font><br>
</p>
<br>
<div class="moz-cite-prefix">El 26/01/2018 a las 20:53, Paolo
Giannozzi escribió:<br>
</div>
<blockquote type="cite"
cite="mid:CAPMgbCu1tnKZ2xy0iu6o-8i8cwd4Z81TwUnVQim7WwzjrTYNDA@mail.gmail.com">
<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"
moz-do-not-send="true">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" moz-do-not-send="true">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" moz-do-not-send="true">(+34)915854766</a></pre>
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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"
moz-do-not-send="true">+39-0432-558216</a>,
fax <a href="tel:+39%200432%20558222"
value="+390432558222"
target="_blank"
moz-do-not-send="true">+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" moz-do-not-send="true">(+34)915854766</a></pre>
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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 +39-0432-558216, fax +39-0432-558222<br>
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<pre class="moz-signature" cols="72">--
José C. Conesa
Instituto de Catálisis y Petroleoquímica, CSIC
Marie Curie 2, Cantoblanco
28049 Madrid, Spain
Tel. (+34)915854766</pre>
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