<div dir="ltr">Dear all,<div>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>Sorry for the inconvenience.</div><div>thank you</div></div><br><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">remyaud90@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div class="gmail_quote"><div dir="ltr"><div>Dear all,</div><div>I am trying to do the vc_relax calculation of Si. But it cracked with an error<br></div><div>task # 0<br> from init_dofree: error # 1<br> unknown cell_dofree ibrav</div><div><br></div><div>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></div><div><br></div><div><div>Input file is<br></div><div>&CONTROL<br> calculation ='vc-relax'<br> prefix = 'si'<br> outdir = './ outdir'<br> pseudo_dir = '.'<br> etot_conv_thr = 1e-5<br> forc_conv_thr = 1e-4<br> /<br><br> &SYSTEM<br> ibrav = 2<br> celldm(1) = 14<br> nat = 2<br> ntyp = 1<br> ecutwfc = 30<br> /<br><br> &ELECTRONS<br> conv_thr=1.e-7<br> /<br>&ions<br>/<br>&cell<br> cell_dofree='ibrav'<br>/<br>ATOMIC_SPECIES<br> Si 28.0855 Si.pbe-n-rrkjus_psl.1.0.0.UPF<br><br>ATOMIC_POSITIONS alat<br> Si 0.00 0.00 0.00 0 0 0<br> Si 0.25 0.25 0.25 0 0 0<br><br>K_POINTS automatic<br> 4 4 4 0 0 0</div><div><br></div><div><br></div><font color="#888888"></font></div><div>The subroutine start with<br></div><div>SUBROUTINE init_dofree ( cell_dofree )<br> !! Set constraints on cell dynamics/optimization<br><br> CHARACTER(LEN=*), INTENT(IN) :: cell_dofree<br> CHARACTER(LEN=80) :: cell_dofree_<br> <br> IF(cell_dofree(1:5) == 'ibrav') THEN<br> iforceh = 1<br> enforce_ibrav = .true.<br> IF(cell_dofree(6:6)=="+")THEN<br> cell_dofree_ = cell_dofree(7:)<br> ELSE<br> cell_dofree_="default"<br> ENDIF<br> ELSE<br> cell_dofree_ = cell_dofree<br> ENDIF<br><br> SELECT CASE ( TRIM( cell_dofree_ ) )<br><br> CASE ( 'all', 'default', '' )<br> iforceh = 1<br> !CASE ('ibrav')<br> !iforceh = 1<br> !enforce_ibrav = .true.<br> CASE ( 'shape' )<br> iforceh = 1<br> fix_volume = .true.</div><div>Kindly suggest some solution to solve this.</div><div><br></div><font color="#888888"><br></font><div><br></div>--<br><div dir="ltr"><div dir="ltr"><i><font color="#9900ff"><font face="comic sans ms, sans-serif">Remya. U. D</font><br></font></i><div><font face="comic sans ms, sans-serif" color="#9900ff"><i>Research Scholar<br></i></font><div><font face="comic sans ms, sans-serif" color="#9900ff"><i>Intermetallics and Nonlinear Optical Lab</i></font></div></div><div><font face="comic sans ms, sans-serif" color="#9900ff"><i>National Institute of Technology</i></font></div><div><font face="comic sans ms, sans-serif" color="#9900ff"><i>Tiruchirappalli, Tamil Nadu</i></font></div><div><font face="comic sans ms, sans-serif" color="#9900ff"><i>India</i></font></div></div></div></div></div><br><div><br></div></div>
</blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><i><font color="#9900ff"><font face="comic sans ms, sans-serif">Remya. U. D</font><br></font></i><div><font face="comic sans ms, sans-serif" color="#9900ff"><i>Research Scholar<br></i></font><div><font face="comic sans ms, sans-serif" color="#9900ff"><i>Intermetallics and Nonlinear Optical Lab</i></font></div></div><div><font face="comic sans ms, sans-serif" color="#9900ff"><i>National Institute of Technology</i></font></div><div><font face="comic sans ms, sans-serif" color="#9900ff"><i>Tiruchirappalli, Tamil Nadu</i></font></div><div><font face="comic sans ms, sans-serif" color="#9900ff"><i>India</i></font></div></div></div>