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<div class="">Hi Paolo,</div>
<div class=""><br class="">
</div>
<div class="">I printed the other s(:,:,isym) and got the following for some of them:</div>
<div class=""><br class="">
</div>
<div class="">for s(3) </div>
<div class=""> 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000<br class="">
0.000000000000000E+000 -1.00000000000000 0.000000000000000E+000<br class="">
0.000000000000000E+000 0.000000000000000E+000 -1.00000000000000 <br class="">
instead of </div>
<div class=""> cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 )<br class="">
( 0.0000000 1.0000000 0.0000000 )<br class="">
( 0.0000000 0.0000000 -1.0000000 )<br class="">
<br class="">
</div>
<div class="">for s(4)</div>
<div class=""> 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000<br class="">
0.000000000000000E+000 1.00000000000000 0.000000000000000E+000<br class="">
0.000000000000000E+000 0.000000000000000E+000 -1.00000000000000 <br class="">
instead of </div>
<div class=""> cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 )<br class="">
( 0.0000000 -1.0000000 0.0000000 )<br class="">
( 0.0000000 0.0000000 -1.0000000 )<br class="">
for s(5)</div>
<div class=""> 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000<br class="">
0.000000000000000E+000 1.00000000000000 0.000000000000000E+000<br class="">
0.000000000000000E+000 0.000000000000000E+000 -1.00000000000000 <br class="">
instead of </div>
<div class=""> cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )<br class="">
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )<br class="">
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )<br class="">
<br class="">
</div>
<div class="">The following two lines are included at the top of the routine:</div>
<div class=""><br class="">
</div>
<div class=""> USE symm_base, ONLY : s, sr,nsym,t_rev, time_reversal, set_sym_bl, nrot<br class="">
USE cell_base, ONLY : alat, at, omega,bg</div>
<div class=""><br class="">
</div>
<div class="">Interestingly, I get the correct symmetries if in the same EPW routine, I do the following (from the symm_base.f90):</div>
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</div>
<div class=""> DO isym = 1,nsym<br class="">
sa (:,:) = dble ( s(:,:,isym) )<br class="">
sb = matmul ( bg, sa )<br class="">
sr (:,:, isym) = matmul ( at, transpose (sb) )<br class="">
write(*,*) sr(:,:,isym)<br class="">
ENDDO</div>
<div class=""><br class="">
</div>
<div class="">Somehow, sr needs to be recalculated and it is not enough to include USE symm_base and cell_base at the top of the routine.</div>
<div class=""><br class="">
</div>
<div class="">Best,</div>
<div class=""><br class="">
</div>
<div class="">Vahid<br class="">
<br class="">
</div>
<br class="">
<div>
<blockquote type="cite" class="">
<div class="">On Sep 19, 2016, at 8:37 AM, Vahid Askarpour <<a href="mailto:vh261281@dal.ca" class="">vh261281@dal.ca</a>> wrote:</div>
<br class="Apple-interchange-newline">
<div class="">
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<div class="">Hi Paolo,</div>
<div class=""><br class="">
</div>
<div class="">I was attempting to extract the symmetries in an EPW routine in order to simplify the calculations. I used a loop ns=1,nrot and inside this loop, I printed sr(:,:,2). Perhaps I should have looped over nsym instead of nrot. I will check to see
if this makes a difference.</div>
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</div>
<div class="">Thanks,</div>
<div class=""><br class="">
</div>
<div class="">Vahid</div>
<div class=""><br class="">
</div>
<br class="">
<div class="">
<blockquote type="cite" class="">
<div class="">On Sep 19, 2016, at 2:57 AM, Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com" class="">p.giannozzi@gmail.com</a>> wrote:</div>
<br class="Apple-interchange-newline">
<div class="">
<div dir="ltr" class="">
<div class="">What is printed on output is exactly sr(:,:,isym), with isym running over symmetries. Where and how did you print sr(:,:,2)? and what about all other symmetries?<br class="">
<br class="">
</div>
Paolo</div>
<div class="gmail_extra"><br class="">
<div class="gmail_quote">On Mon, Sep 19, 2016 at 12:28 AM, Vahid Askarpour <span dir="ltr" class="">
<<a href="mailto:vh261281@dal.ca" target="_blank" class="">vh261281@dal.ca</a>></span> wrote:<br class="">
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Dear QE Users,<br class="">
<br class="">
When doing relaxation on diamond, one of the symmetry operations identified by QE-5.4.0 is the following:<br class="">
<br class="">
isym = 2 180 deg rotation - cart. axis [0,0,1]<br class="">
<br class="">
cryst. s( 2) = ( 0 1 -1 )<br class="">
( 1 0 -1 )<br class="">
( 0 0 -1 )<br class="">
<br class="">
cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 )<br class="">
( 0.0000000 -1.0000000 0.0000000 )<br class="">
( 0.0000000 0.0000000 1.0000000 )<br class="">
<br class="">
However, when I print out sr(:,:,2) for this structure (isym=2), I get :<br class="">
<br class="">
1.00000000000000 0.000000000000000E+000 0.000000000000000E+000<br class="">
0.000000000000000E+000 -1.00000000000000 0.000000000000000E+000<br class="">
0.000000000000000E+000 0.000000000000000E+000 1.00000000000000<br class="">
<br class="">
Since the sr matrix prints the cartesian rotation matrix, there seems to be a mismatch between the sr(1,1) elements. The other elements are consistent.<br class="">
<br class="">
Is this a bug or am I missing another operation embedded in the sr matrix?<br class="">
<br class="">
Thank you,<br class="">
<br class="">
Vahid<br class="">
<br class="">
Vahid Askarpour<br class="">
Department of Physics and Atmospheric Science<br class="">
Dalhousie University,<br class="">
Halifax, NS, Canada<br class="">
<br class="">
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-- <br class="">
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<div class="">
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<div class="">Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br class="">
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br class="">
Phone +39-0432-558216, fax +39-0432-558222<br class="">
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