<div dir="ltr"><div class="gmail_extra"><div class="gmail_extra">Thank you Prof. Gerhard and <span style="color:rgb(0,0,0);font-family:courier,"courier new",monospace;font-size:14px;white-space:pre-wrap">Lyudmila</span></div><div class="gmail_extra">Please see my additional information (some additional queries are there):</div><br><div class="gmail_quote"><br></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">what switches do you usually use when you run a LDA+U calculation ?<br></blockquote><div> min -j "runsp_c_lapw -orb -I -fc 1.0 -i 90 "<br></div><div> </div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">why don't you use them here if you like to do a LDA+U calculation ?<br></blockquote><div>Now, I corrected it. </div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><br>you have a NN error, when does this error occur in general ?<br></blockquote><div><br></div><div>It occurs at the beginning for </div><div>ERROR status in 2D_V-15.0_COA_-9.0 (-15 -10 -5 0 5 10 15 Vs. -9 -6 -3 0 3 6 9)<br></div><div>ERROR status in 2D_V-10.0_COA_-9.0 (-10 -5 0 5 10 vs. -9 -6 3 0 3 6 9)<br></div><div>ERROR status in 2D_V-10.0_COA_-8.0 (-10 -5 0 5 10 Vs. -8 -6 -4 -2 0 2 4 6 8)<br></div><div>ERROR status in 2D_V-10.0_COA_-6.0 (-10 -5 0 5 10 Vs. -6 -4 -2 0 2 4 6 )<br></div><div>ERROR status in 2D_V-8.0_COA_-6.0 (-8 -6 -4 -2 0 2 4 6 8 Vs. -6 -4 -2 0 2 4 6)</div><div>ERROR status in 2D_V-6.0_COA_-6.0 (-6 -4 -2 0 2 4 6 Vs. -6 -4 -2 0 2 4 6)<br></div><div><br></div><div>The simplest (with less parameters) case was <u>-6 -4 -2 0 2 4 6" for vol and </u>-6%,-3%,0,3%,6% (also -6 -4 -2 0 2 4 6 ) for c/a where I encountered the nn error.</div><div><br></div><div>Now, as per suggestions of Dr. <span style="color:rgb(0,0,0);font-family:courier,"courier new",monospace;font-size:14px;white-space:pre-wrap">Lyudmila, I tried to see in which file the problem was. So:</span></div><div><u><br></u></div><div><u>In the new test, I did not encounter the nn problem for "-6 -4 -2 0 2 4 6" volume changes and -4, -2, 0 2 4 for c/a.</u></div><div><u>Should I take this small value only? </u><u>I wanted to optimise it for some more parameters but it giving nn error beyod these range.</u></div><div><br></div><div> </div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">how much did you reduce the rmt's and what is the nearest neighbour distance for the structure with smallest volume and c/a ratio ?<br></blockquote><div><br></div><div> I reduced 5% rmts and the attached one is with this reduced rmt (CuGaO2.struct) and nn distance is;</div><div><pre style="font-family:courier,fixed;color:rgb(0,0,0);font-size:medium;background-color:rgb(240,240,240)">ATOM 1 Cu ATOM 3 O
RMT( 1)=1.75000 AND RMT( 3)=1.50000
SUMS TO 3.25000 LT. NN-DIST= 3.43911
ATOM 2 Ga ATOM 3 O
RMT( 2)=1.85000 AND RMT( 3)=1.50000
SUMS TO 3.35000 LT. NN-DIST= 3.73567
ATOM 3 O ATOM 1 Cu
RMT( 3)=1.50000 AND RMT( 1)=1.75000
SUMS TO 3.25000 LT. NN-DIST= 3.43911</pre></div><div><br></div><div>For original struct, the nn distance is below (CuGaO2_orig.struct):</div><div><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> ATOM 1 Cu ATOM 3 O </div><div> RMT( 1)=1.84000 AND RMT( 3)=1.58000</div><div> SUMS TO 3.42000 LT. NN-DIST= 3.43911</div><div><br></div><div> ATOM 2 Ga ATOM 3 O </div><div> RMT( 2)=1.95000 AND RMT( 3)=1.58000</div><div> SUMS TO 3.53000 LT. NN-DIST= 3.73567</div><div><br></div><div> ATOM 3 O ATOM 1 Cu </div><div> RMT( 3)=1.58000 AND RMT( 1)=1.84000</div><div> SUMS TO 3.42000 LT. NN-DIST= 3.43911</div></blockquote><div><br></div><div><br></div><div> </div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">what happens if you change the position of one of the atoms ?<br></blockquote><div><br></div><div>How much I change (+/-?) and for which? would you plz suggest, I will apply and test it.</div><div> </div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><br>is the struct file the original one or the one where the calculation fails ?<br></blockquote><div><br></div><div>CuGaO2.struct is with 5% rmt reduction and CuGaO2_orig.struct is original.</div><div> </div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><br>If you change the script then you should know what you are doing, usually it helps to read the manual to find out what the commands mean<br>a basic knowledge on linux commands is also helpful, what means cp ?<br></blockquote><div><br></div><div>I am sorry. cp just copy one file to other and I understood now it from Prof. <span style="color:rgb(0,0,0);font-family:courier,"courier new",monospace;font-size:14px;white-space:pre-wrap">Lyudmila's reply. I should not change it.</span></div><div> </div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Did you intend to run the scf cycles several times for the same structure ? I guess not.<br></blockquote><div><br></div><div>No, I did not. I want to do 2Doptimisation and then want to apply mBJ potential with the optimised one.</div><div><br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">As Ludmilla told, it doesn't make sense to arbitrarily delete commands from the script by commenting them,<br>in particular, if those commands do not have anything to do with the error you receive.<br></blockquote><div><br></div><div>I realised it now. Thank you for correcting me.</div><div> </div><div><br></div><div>Sincerely</div><div>Bhamu</div><div><br></div><div> </div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Ciao<br>Gerhard<br><br>DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:<br>"I think the problem, to be quite honest with you,<br>is that you have never actually known what the question is."<br><br>==============================<wbr>======<br>Dr. Gerhard H. Fecher<br>Institut of Inorganic and Analytical Chemistry<br>Johannes Gutenberg - University<br>55099 Mainz<br>and<br>Max Planck Institute for Chemical Physics of Solids<br>01187 Dresden<br>______________________________<wbr>__________<br>Von: Wien [<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">wien-bounces@zeus.theochem.<wbr>tuwien.ac.at</a>] im Auftrag von Dr. K. C. Bhamu [<a href="mailto:kcbhamu85@gmail.com">kcbhamu85@gmail.com</a>]<br>Gesendet: Dienstag, 10. Januar 2017 18:18<br>An: A Mailing list for WIEN2k users<br>Betreff: [Wien] problem in 2Doptimize.job or in my method ...<br><br>Dear Users<br>I am running the attached struct file for 2Doptimization. The structure is hexagonal.<br>I am running it for PBE+U.<br><br>First query:<br>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") ??<br><br>when I submit the 2Doptimize.job my initialised struct file changed to the initial one and it gives me "nn error".<br>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.<br><br>Second query:<br>My query is whether what I did is fine of I should not change anything in the script. If I do not change anything in the script then the nn problem occurs.<br><br><br> #ana2D_lapw#!/bin/csh -f<br> #<br> #Modify this script according to your needs<br> unalias rm<br> #<br> # to reuse previous scf runs (without a new scf run) set answscf=y<br> # and use the same "savename".<br> #<br> # When you make modifications (RKmax, k-mesh, XC-potentials) choose:<br> # answscf=no, old_savename=savename and a new savename (eg. "_pbe_rk8_1000k").<br> set answscf=y<br> set savename=<br> set old_savename=<br> #<br> set numbvcoa = `head -1 < numbvcoa`<br> set numbcoa = $numbvcoa[2]<br> #<br> rm -f CuGaO2.Vconst*<br> if !(-d Vconst$savename) then<br> mkdir Vconst$savename<br> endif<br> if (-e CuGaO2.clmsum && ! -z CuGaO2.clmsum) then<br> x dstart -super<br> endif<br> if (-e CuGaO2.clmup && ! -z CuGaO2.clmup ) then<br> x dstart -super -up<br> x dstart -super -dn<br> endif<br><br> set count = 1<br> set j = 0<br> @ j = $j + 1<br> set jj = 1<br> foreach i ( \<br><br><br> 2D_V__-15.0_COA__9.0 \<br> *****************<br> *****************<br><br> 2D_V_15.0_COA__9.0 \<br> )<br> echo "*****************************<wbr>**"<br> echo $i<br> echo "*****************************<wbr>**"<br> if ( -e "${i}$savename.scf" ) then<br> if ($answscf == "y" ) then<br> echo "Reusing old ${i}$savename.scf file."<br> else<br> echo "Old ${i}$savename.scf file will not be used."<br> endif<br> if ($answscf == "y" ) goto exitscf<br> endif<br>## cp $i.struct CuGaO2.struct changed from cp $i.struct CuGaO2.struct to ## cp $i.struct CuGaO2.struct<br><br> # if you have a previous optimize-run:<br> # cp ${i}$old_savename.struct CuGaO2.struct<br> # cp ${i}$old_savename.clmsum CuGaO2.clmsum<br> # cp ${i}$old_savename.clmup CuGaO2.clmup<br> # cp ${i}$old_savename.clmdn CuGaO2.clmdn<br> # if you want to start with dstart:<br> # x dstart # -c<br> # x dstart -up # -c<br> # x dstart -dn # -c<br> # recommended option: use charge extrapolation<br> clmextrapol_lapw<br> if (-e CuGaO2.clmup && \<br> ! -z CuGaO2.clmup ) then<br> clmextrapol_lapw -up<br> clmextrapol_lapw -dn<br> endif<br><br> #I HIGHLY RECOMMEND TO RELAX YOUR STRUCT FILE AND THEN USE IT.<br><br> #Usually low-symmetry compounds have internal coordinates<br> # and you must relax them (activate -min).<br><br> #run_lapw -ec 0.0001 # -p -it -min -fc 1.0 -cc 0.01<br> min -j "runsp_lapw -p -i 200 -ec 0.00005 -cc 0.0005 -fc 0.5 -I"<br> # runsp_lapw -ec 0.0001<br><br> set stat = $status<br> if ($stat) then<br> echo "ERROR status in" $i<br> exit 1<br> endif<br><br> save_lapw -f ${i}$savename<br><br> exitscf:<br> grepline :ENE "${i}$savename.scf" 1 > analysisENE<br> grepline :VOL "${i}$savename.scf" 1 > analysisVOL<br> set ene=`grep :ENE analysisENE | cut -f2 -d= `<br> set vol=`grep :VOL analysisVOL | cut -f2 -d= `<br> set a=`head -4 < ${i}$savename.struct | tail -1|cut -c1-9`<br> set c=`head -4 < ${i}$savename.struct | tail -1|cut -c22-30`<br> if ( $count > $numbcoa ) then<br> @ j = $j + 1<br> set numbvcoa = `head -$j < numbvcoa | tail -1`<br> set numbcoa = $numbvcoa[2]<br> set count = 1<br> endif<br> set VCOA=`echo "$i" | cut -c4-18`<br> set coa=`echo " $c / $a " | bc -l`<br> echo $c $a $vol $ene $coa $VCOA>>CuGaO2.Vconst$j<br> @ count = $count + 1<br> @ jj = $jj + 1<br><br> end<br> cp CuGaO2.Vconst* Vconst$savename<br> echo " all CuGaO2.Vconst* files are also saved in Vconst$savename "<br> echo " use ana2D_lapw to analyze the results"<br> #ana2D_lapw<br><br>Sincerely<br>Bhamu<br>______________________________<wbr>_________________<br>Wien mailing list<br><a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.<wbr>at</a><br><a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.<wbr>ac.at/mailman/listinfo/wien</a><br>SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/<wbr>wien@zeus.theochem.tuwien.ac.<wbr>at/index.html</a><br></blockquote><div><br></div></div></div></div>