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Congratulations for passing Paolo’s test of the functionality of the mailing list.
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<div class="">Cheers,</div>
<div class="">Vahid</div>
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<div class="">Vahid Askarpour<br class="">
Department of physics and atmospheric science<br class="">
Dalhousie University<br class="">
Halifax, NS<br class="">
CANADA<br class="">
<div><br class="">
<blockquote type="cite" class="">
<div class="">On Apr 28, 2022, at 6:50 AM, remya ud <<a href="mailto:remyaud90@gmail.com" class="">remyaud90@gmail.com</a>> wrote:</div>
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<span style="font-weight:bold;font-size:12px;" class="">CAUTION:</span> The Sender of this email is not from within Dalhousie.</div>
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<div dir="ltr" class="">Dear all,
<div class="">Finally, the 'unknown cell_dofree 'ibrav ' error that occurred during VC relaxation calculation is solved. Initially, I installed pw.x of the old version. Recently, Q.E.7.0 is installed. But the program was running on the previous version. </div>
<div class="">Sorry for the inconvenience.</div>
<div class="">thank you</div>
</div>
<br class="">
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Thu, Apr 28, 2022 at 10:46 AM remya ud <<a href="mailto:remyaud90@gmail.com" class="">remyaud90@gmail.com</a>> wrote:<br class="">
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<div class="">Dear all,</div>
<div class="">I am trying to do the vc_relax calculation of Si. But it cracked with an error<br class="">
</div>
<div class="">task # 0<br class="">
from init_dofree: error # 1<br class="">
unknown cell_dofree ibrav</div>
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<div class="">I am using the 7.0 version of the Quantum espresso. And also checked in Modules/cell_base.f90 as suggested by the mailing list. When I tried with 'all', 'shape', and 'volume', they didn't show similar errors. Kindly correct me where I went wrong
in the calculation since 'ibrav' is working for others.<br class="">
</div>
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<div class="">
<div class="">Input file is<br class="">
</div>
<div class="">&CONTROL<br class="">
calculation ='vc-relax'<br class="">
prefix = 'si'<br class="">
outdir = './ outdir'<br class="">
pseudo_dir = '.'<br class="">
etot_conv_thr = 1e-5<br class="">
forc_conv_thr = 1e-4<br class="">
/<br class="">
<br class="">
&SYSTEM<br class="">
ibrav = 2<br class="">
celldm(1) = 14<br class="">
nat = 2<br class="">
ntyp = 1<br class="">
ecutwfc = 30<br class="">
/<br class="">
<br class="">
&ELECTRONS<br class="">
conv_thr=1.e-7<br class="">
/<br class="">
&ions<br class="">
/<br class="">
&cell<br class="">
cell_dofree='ibrav'<br class="">
/<br class="">
ATOMIC_SPECIES<br class="">
Si 28.0855 Si.pbe-n-rrkjus_psl.1.0.0.UPF<br class="">
<br class="">
ATOMIC_POSITIONS alat<br class="">
Si 0.00 0.00 0.00 0 0 0<br class="">
Si 0.25 0.25 0.25 0 0 0<br class="">
<br class="">
K_POINTS automatic<br class="">
4 4 4 0 0 0</div>
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</div>
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</div>
<font color="#888888" class=""></font></div>
<div class="">The subroutine start with<br class="">
</div>
<div class="">SUBROUTINE init_dofree ( cell_dofree )<br class="">
!! Set constraints on cell dynamics/optimization<br class="">
<br class="">
CHARACTER(LEN=*), INTENT(IN) :: cell_dofree<br class="">
CHARACTER(LEN=80) :: cell_dofree_<br class="">
<br class="">
IF(cell_dofree(1:5) == 'ibrav') THEN<br class="">
iforceh = 1<br class="">
enforce_ibrav = .true.<br class="">
IF(cell_dofree(6:6)=="+")THEN<br class="">
cell_dofree_ = cell_dofree(7:)<br class="">
ELSE<br class="">
cell_dofree_="default"<br class="">
ENDIF<br class="">
ELSE<br class="">
cell_dofree_ = cell_dofree<br class="">
ENDIF<br class="">
<br class="">
SELECT CASE ( TRIM( cell_dofree_ ) )<br class="">
<br class="">
CASE ( 'all', 'default', '' )<br class="">
iforceh = 1<br class="">
!CASE ('ibrav')<br class="">
!iforceh = 1<br class="">
!enforce_ibrav = .true.<br class="">
CASE ( 'shape' )<br class="">
iforceh = 1<br class="">
fix_volume = .true.</div>
<div class="">Kindly suggest some solution to solve this.</div>
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<font color="#888888" class=""><br class="">
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<div dir="ltr" class="">
<div dir="ltr" class=""><i class=""><font color="#9900ff" class=""><font face="comic sans ms, sans-serif" class="">Remya. U. D</font><br class="">
</font></i>
<div class=""><font face="comic sans ms, sans-serif" color="#9900ff" class=""><i class="">Research Scholar<br class="">
</i></font>
<div class=""><font face="comic sans ms, sans-serif" color="#9900ff" class=""><i class="">Intermetallics and Nonlinear Optical Lab</i></font></div>
</div>
<div class=""><font face="comic sans ms, sans-serif" color="#9900ff" class=""><i class="">National Institute of Technology</i></font></div>
<div class=""><font face="comic sans ms, sans-serif" color="#9900ff" class=""><i class="">Tiruchirappalli, Tamil Nadu</i></font></div>
<div class=""><font face="comic sans ms, sans-serif" color="#9900ff" class=""><i class="">India</i></font></div>
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<div dir="ltr" class=""><i class=""><font color="#9900ff" class=""><font face="comic sans ms, sans-serif" class="">Remya. U. D</font><br class="">
</font></i>
<div class=""><font face="comic sans ms, sans-serif" color="#9900ff" class=""><i class="">Research Scholar<br class="">
</i></font>
<div class=""><font face="comic sans ms, sans-serif" color="#9900ff" class=""><i class="">Intermetallics and Nonlinear Optical Lab</i></font></div>
</div>
<div class=""><font face="comic sans ms, sans-serif" color="#9900ff" class=""><i class="">National Institute of Technology</i></font></div>
<div class=""><font face="comic sans ms, sans-serif" color="#9900ff" class=""><i class="">Tiruchirappalli, Tamil Nadu</i></font></div>
<div class=""><font face="comic sans ms, sans-serif" color="#9900ff" class=""><i class="">India</i></font></div>
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