<div dir="ltr">Dear Users<div>I am running the attached struct file for 2Doptimization. The structure is hexagonal.</div><div>I am running it for PBE+U.</div><div><br></div><div><u>First query:</u></div><div><b>Is it ok to use it for PBE+U ( min -j "runsp_lapw -p -i 200 -ec 0.00005 -cc 0.0005 -fc 0.5 -I") ??</b></div><div><br></div><div>when I submit the 2Doptimize.job my initialised struct file changed to the initial one and it gives me "nn error".</div><div>then I tried to comment/uncomment many lines in the script (dstart and clmextrapol_lapw) but the problem did not solve. Finally, I uncommitted the line "## cp $i.struct CuGaO2.struct" see below in blue with bold. Now the job is running well.</div><div><br></div><div><u>Second query:</u></div><div>My query is whether what I did is fine of I should not change anything in the script. If<i> I do not change anything in the script then the nn problem occurs</i>.</div><div><br></div><div><br></div><div><div> #ana2D_lapw#!/bin/csh -f</div><div> #</div><div> #Modify this script according to your needs</div><div> unalias rm</div><div> #</div><div> # to reuse previous scf runs (without a new scf run) set answscf=y</div><div> # and use the same "savename".</div><div> #</div><div> # When you make modifications (RKmax, k-mesh, XC-potentials) choose:</div><div> # answscf=no, old_savename=savename and a new savename (eg. "_pbe_rk8_1000k").</div><div> set answscf=y</div><div> set savename=</div><div> set old_savename=</div><div> #</div><div> set numbvcoa = `head -1 < numbvcoa` </div><div> set numbcoa = $numbvcoa[2] </div><div> #</div><div> rm -f CuGaO2.Vconst*</div><div> if !(-d Vconst$savename) then</div><div> mkdir Vconst$savename</div><div> endif</div><div> if (-e CuGaO2.clmsum && ! -z CuGaO2.clmsum) then</div><div> x dstart -super</div><div> endif</div><div> if (-e CuGaO2.clmup && ! -z CuGaO2.clmup ) then</div><div> x dstart -super -up</div><div> x dstart -super -dn</div><div> endif</div><div> </div><div> set count = 1</div><div> set j = 0</div><div> @ j = $j + 1</div><div> set jj = 1</div><div> foreach i ( \</div><div> </div><div> </div><div> 2D_V__-15.0_COA__9.0 \</div><div> <u>***************** </u></div><div> <u>*****************</u><u><br></u></div><div><br></div><div> 2D_V_15.0_COA__9.0 \</div><div> )</div><div> echo "*******************************"</div><div> echo $i</div><div> echo "*******************************"</div><div> if ( -e "${i}$savename.scf" ) then</div><div> if ($answscf == "y" ) then</div><div> echo "Reusing old ${i}$savename.scf file."</div><div> else</div><div> echo "Old ${i}$savename.scf file will not be used."</div><div> endif</div><div> if ($answscf == "y" ) goto exitscf</div><div> endif</div><div><b><font color="#0000ff">## cp $i.struct CuGaO2.struct changed from </font></b><b><font color="#0000ff">cp $i.struct CuGaO2.struct </font></b><b><font color="#0000ff">to </font></b><b><font color="#0000ff">## cp $i.struct CuGaO2.struct </font></b></div><div><b><font color="#0000ff"><br></font></b></div><div> # if you have a previous optimize-run:</div><div> # cp ${i}$old_savename.struct CuGaO2.struct</div><div> # cp ${i}$old_savename.clmsum CuGaO2.clmsum</div><div> # cp ${i}$old_savename.clmup CuGaO2.clmup</div><div> # cp ${i}$old_savename.clmdn CuGaO2.clmdn</div><div> # if you want to start with dstart:</div><div> # x dstart # -c </div><div> # x dstart -up # -c </div><div> # x dstart -dn # -c </div><div> # recommended option: use charge extrapolation</div><div> clmextrapol_lapw</div><div> if (-e CuGaO2.clmup && \</div><div> ! -z CuGaO2.clmup ) then</div><div> clmextrapol_lapw -up</div><div> clmextrapol_lapw -dn</div><div> endif</div><div> </div><div> #I HIGHLY RECOMMEND TO RELAX YOUR STRUCT FILE AND THEN USE IT.</div><div> </div><div> #Usually low-symmetry compounds have internal coordinates</div><div> # and you must relax them (activate -min).</div><div> </div><div> #run_lapw -ec 0.0001 # -p -it -min -fc 1.0 -cc 0.01 </div><div> min -j "runsp_lapw -p -i 200 -ec 0.00005 -cc 0.0005 -fc 0.5 -I"</div><div> # runsp_lapw -ec 0.0001</div><div> </div><div> set stat = $status</div><div> if ($stat) then</div><div> echo "ERROR status in" $i</div><div> exit 1</div><div> endif</div><div> </div><div> save_lapw -f ${i}$savename</div><div> </div><div> exitscf:</div><div> grepline :ENE "${i}$savename.scf" 1 > analysisENE</div><div> grepline :VOL "${i}$savename.scf" 1 > analysisVOL</div><div> set ene=`grep :ENE analysisENE | cut -f2 -d= `</div><div> set vol=`grep :VOL analysisVOL | cut -f2 -d= `</div><div> set a=`head -4 < ${i}$savename.struct | tail -1|cut -c1-9`</div><div> set c=`head -4 < ${i}$savename.struct | tail -1|cut -c22-30`</div><div> if ( $count > $numbcoa ) then </div><div> @ j = $j + 1</div><div> set numbvcoa = `head -$j < numbvcoa | tail -1`</div><div> set numbcoa = $numbvcoa[2]</div><div> set count = 1</div><div> endif</div><div> set VCOA=`echo "$i" | cut -c4-18`</div><div> set coa=`echo " $c / $a " | bc -l`</div><div> echo $c $a $vol $ene $coa $VCOA>>CuGaO2.Vconst$j</div><div> @ count = $count + 1</div><div> @ jj = $jj + 1</div><div> </div><div> end</div><div> cp CuGaO2.Vconst* Vconst$savename </div><div> echo " all CuGaO2.Vconst* files are also saved in Vconst$savename "</div><div> echo " use ana2D_lapw to analyze the results" </div><div> #ana2D_lapw</div><div><div class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><span style="color:rgb(0,0,0)"><br>Sincerely</span></div></div><div><span style="color:rgb(0,0,0)">Bhamu</span></div></div></div></div></div></div></div></div></div></div>
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