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<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0; background-color:#fcfcfc;"><span style=" font-size:12px; color:#31363b; background-color:#fcfcfc;">I think I incidentally fixed this in SVN commit </span><span style=" font-size:12px; color:#000000; background-color:#ffffff;">r12767, between 6.0 and 6.1. I had the fix in my local copy (I did it after some inquiry in the mailing list) but I had forgotten to commit it. So it slipped together with some EXX related changes.</span><span style=" font-size:12px; color:#31363b;"><br /></span><span style=" font-family:'monospace'; font-size:12px; color:#31363b;"> </span></p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0; background-color:#fcfcfc;"><span style=" font-size:12px; color:#31363b; background-color:#fcfcfc;">The modification that affects your case is in PW/src/input.f90</span></p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0; background-color:#fcfcfc;"><span style=" font-size:12px; color:#31363b; background-color:#fcfcfc;"> </span></p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0; background-color:#fcfcfc;"><span style=" font-family:'monospace'; font-size:12px; color:#000000; background-color:#ffffff;">@@ -1310,9 +1310,11 @@ </span><span style=" font-family:'monospace'; font-size:12px; color:#31363b;"><br /> &number',1 ) <br /> CALL sup_spacegroup(rd_pos,sp_pos,rd_for,rd_if_pos,space_group,nat,& <br /> uniqueb,rhombohedral,origin_choice,ibrav_sg) <br />+ spacegroup = space_group <br /> IF (ibrav==-1) THEN <br /> ibrav=ibrav_sg <br />- ELSEIF (ibrav /= ibrav_sg) THEN <br />+ ELSEIF (ABS(ibrav) /= ibrav_sg) THEN <br />+ WRITE(stdout, *) "ibrav:", ibrav, "ibrav from sg", ibrav_sg <br /> CALL errore ('input','Input ibrav not compatible with space group & <br /> &number',1 ) <br /> ENDIF <br />@@ -1528,8 +1530,8 @@<br /></span></p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0; background-color:#fcfcfc;"><span style=" font-size:12px; color:#31363b; background-color:#fcfcfc;">Before, it was not possible to use space group with "negative" valued ibrav (-5 and -12), afterward, it became possible, but I don't know if it is correct.</span></p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0; background-color:#fcfcfc;"><span style=" font-size:12px; color:#31363b; background-color:#fcfcfc;"> </span></p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0; background-color:#fcfcfc;"><span style=" font-size:12px; color:#31363b; background-color:#fcfcfc;">cheers</span></p>
<p style="-qt-paragraph-type:empty; margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; "> </p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">On Friday, 21 April 2017 08:56:14 CEST hqtst42 wrote:</p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">> Dear Paolo, many thanks for your reply. There is still an unexplained</p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">> problem when I execute your file on our cluster ; it returns " Input</p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">> ibrav not compatible with space group number ". The only obvious</p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">> difference is the version number (6.0 vs 6.1), but I cannot see any</p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">> entry that would apply to this case…</p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">> </p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">> Henri</p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">> </p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">> Le 2017/04/20 à 21:40, Paolo Giannozzi a écrit :</p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">> > You cannot set a different "ibrav" from what the code expects for a</p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">> > given space group. If you want a structure with unique axis "b"</p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">> > (ibrav=-12), set uniqueb=.true.; otherwise, you must use ibrav=12.</p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">> > Both structures (which are not the same, though) have 4 symmetry</p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">> > operations</p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">> > </p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">> > Paolo</p>
<p style="-qt-paragraph-type:empty; margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; "> </p>
<p style="-qt-paragraph-type:empty; margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; "> </p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">-- </p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">Dr. Lorenzo Paulatto</p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">IdR @ IMPMC -- CNRS & Université Paris 6</p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">+33 (0)1 44 275 084 / skype: paulatz</p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">http://www.impmc.upmc.fr/~paulatto/</p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">23-24/4é16 Boîte courrier 115, </p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">4 place Jussieu 75252 Paris Cédex 05</p></body></html>