<div dir="ltr"><div class="gmail_default" style=""><font face="georgia, serif" style="" size="4">I have a quick question:</font></div><div class="gmail_default" style=""><font size="4" face="georgia, serif">You mention about Si</font></div><div class="gmail_default" style=""><font face="georgia, serif" size="4">echo -e "0 0 1\n\n\n\nN\n" | init_so_lapw<br><br>Is it true for all the cases that we should modify it according to the system?</font></div><div class="gmail_default" style=""><font face="georgia, serif" size="4">I have modified this line for my system.</font></div><div class="gmail_default" style=""><font face="georgia, serif" size="4"><br></font></div><div class="gmail_default" style=""><font face="georgia, serif" size="4">Thank you</font></div><div class="gmail_default" style=""><font face="georgia, serif" size="4">Bhamu</font></div><div class="gmail_default" style="font-size:large"><pre style="box-sizing:border-box;font-family:SFMono-Regular,Consolas,"Liberation Mono",Menlo,monospace;font-size:13.6px;margin-top:0px;margin-bottom:16px;padding:16px;overflow:auto;line-height:1.45;border-radius:6px;color:rgb(36,41,46)"><code style="box-sizing:border-box;font-family:SFMono-Regular,Consolas,"Liberation Mono",Menlo,monospace;padding:0px;margin:0px;background:initial;border-radius:6px;word-break:normal;border:0px;display:inline;overflow:visible;line-height:inherit"></code></pre><pre style="box-sizing:border-box;font-family:SFMono-Regular,Consolas,"Liberation Mono",Menlo,monospace;font-size:13.6px;margin-top:0px;margin-bottom:16px;padding:16px;overflow:auto;line-height:1.45;border-radius:6px;color:rgb(36,41,46)"><code style="box-sizing:border-box;font-family:SFMono-Regular,Consolas,"Liberation Mono",Menlo,monospace;padding:0px;margin:0px;background:initial;border-radius:6px;word-break:normal;border:0px;display:inline;overflow:visible;line-height:inherit"><br></code></pre></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, Mar 4, 2021 at 1:58 AM Rubel, Oleg <<a href="mailto:rubelo@mcmaster.ca">rubelo@mcmaster.ca</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">Dear Bhamu,<br>
<br>
the error you mention in the latest email is (probably) caused by the way optic deals with SOC. The section "8.19.1 Execution" of the UG mentions "In cases of non-spinpolarized spin-orbit calculations WITHOUT inversion symmetry one must do some tricks and “mimic” a spinpolarized calculation:". Si does have an inversion symmetry but, to be on a safe side, I would do the trick.<br>
<br>
~~ serial calculation ~~<br>
<br>
Steps are described in <a href="https://github.com/rubel75/mstar/wiki/Tutorial-Si-with-SOC-(WIEN2k)" rel="noreferrer" target="_blank">https://github.com/rubel75/mstar/wiki/Tutorial-Si-with-SOC-(WIEN2k)</a> under "# fake spin-polarized calculation for optic" section immediately before calling optic.<br>
<br>
...<br>
# fake spin-polarized calculation for optic<br>
rm ${case}.vspup<br>
ln -s ${case}.vsp ${case}.vspup<br>
rm ${case}.vspdn<br>
ln -s ${case}.vsp ${case}.vspdn<br>
ln -s ${case}.vectorso ${case}.vectorsoup<br>
...<br>
<br>
It relies on the ${case} variable. Maybe it was not set up?<br>
<br>
case=${PWD##*/}<br>
<br>
Please check the variable and all symbolic links.<br>
<br>
~~ parallel calculation ~~<br>
<br>
Now when you run optic in parallel (-p) after<br>
<br>
run_lapw ... -so -p<br>
<br>
the same "ln ..." has to be done to all case.vectorso_XX files. To deal with this, I have a bash script:<br>
<br>
# fake spin-polarized calculation for optic<br>
echo "making symbolic link: ${case}.vspup -> ${case}.vsp"<br>
rm ${case}.vspup<br>
ln -s ${case}.vsp ${case}.vspup<br>
echo "making symbolic link: ${case}.vspdn -> ${case}.vsp"<br>
rm ${case}.vspdn<br>
ln -s ${case}.vsp ${case}.vspdn<br>
i="1" # init counter for parallel files<br>
filevec=${case}.vectorso_${i} # name of vector file<br>
while [ -f "$filevec" ] # while the vector file exists<br>
do<br>
echo "$filevec exist"<br>
echo "making symbolic link: ${case}.vectorsoup_${i} -> $filevec"<br>
ln -s $filevec ${case}.vectorsoup_${i}<br>
i=$[$i+1] # increment the counter<br>
filevec=${case}.vectorso_${i} # next vector file<br>
done<br>
<br>
You need to verify that alter running the script you have pbe.vectorsoup_XX files in place.<br>
<br>
<br>
I hope it will help<br>
Oleg<br>
<br>
________________________________________<br>
From: Wien <<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces@zeus.theochem.tuwien.ac.at</a>> on behalf of Dr. K. C. Bhamu <<a href="mailto:kcbhamu85@gmail.com" target="_blank">kcbhamu85@gmail.com</a>><br>
Sent: Wednesday, March 3, 2021 14:04<br>
To: A Mailing list for WIEN2k users<br>
Subject: Re: [Wien] opticcpara crashed for mstar<br>
<br>
Dear Prof. Peter<br>
I have tried with the new opticpara_lapw but still I am getting the same error:<br>
<br>
x_lapw optic -so -up -p<br>
<br>
[1] 13614<br>
OPTIC - ERROR<br>
[1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> .timeop_$loop<br>
[1] 13619<br>
OPTIC - ERROR<br>
[1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> .timeop_$loop<br>
[1] 13624<br>
OPTIC - ERROR<br>
[1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> .timeop_$loop<br>
** OPTIC crashed!<br>
0.151u 0.199s 0:04.15 8.1% 0+0k 6008+2104io 25pf+0w<br>
error: command /home/kcbhamu/soft/w2k192/opticcpara -up -c -so upoptic.def failed<br>
cat *error<br>
<br>
'OPTIC' - can't open unit: 10<br>
'OPTIC' - filename: ./pbe.vectorsoup_10<br>
'OPTIC' - status: OLD form: UNFORMATTED<br>
'OPTIC' - can't open unit: 10<br>
'OPTIC' - filename: ./pbe.vectorsoup_11<br>
'OPTIC' - status: OLD form: UNFORMATTED<br>
'OPTIC' - can't open unit: 10<br>
'OPTIC' - filename: ./pbe.vectorsoup_12<br>
'OPTIC' - status: OLD form: UNFORMATTED<br>
'OPTIC' - can't open unit: 10<br>
'OPTIC' - filename: ./pbe.vectorsoup_13<br>
'OPTIC' - status: OLD form: UNFORMATTED<br>
'OPTIC' - can't open unit: 10<br>
'OPTIC' - filename: ./pbe.vectorsoup_14<br>
'OPTIC' - status: OLD form: UNFORMATTED<br>
'OPTIC' - can't open unit: 10<br>
'OPTIC' - filename: ./pbe.vectorsoup_15<br>
'OPTIC' - status: OLD form: UNFORMATTED<br>
'OPTIC' - can't open unit: 10<br>
'OPTIC' - filename: ./pbe.vectorsoup_16<br>
'OPTIC' - status: OLD form: UNFORMATTED<br>
'OPTIC' - can't open unit: 10<br>
'OPTIC' - filename: ./pbe.vectorsoup_1<br>
'OPTIC' - status: OLD form: UNFORMATTED<br>
'OPTIC' - can't open unit: 10<br>
'OPTIC' - filename: ./pbe.vectorsoup_2<br>
'OPTIC' - status: OLD form: UNFORMATTED<br>
'OPTIC' - can't open unit: 10<br>
'OPTIC' - filename: ./pbe.vectorsoup_3<br>
'OPTIC' - status: OLD form: UNFORMATTED<br>
'OPTIC' - can't open unit: 10<br>
'OPTIC' - filename: ./pbe.vectorsoup_4<br>
'OPTIC' - status: OLD form: UNFORMATTED<br>
'OPTIC' - can't open unit: 10<br>
'OPTIC' - filename: ./pbe.vectorsoup_5<br>
'OPTIC' - status: OLD form: UNFORMATTED<br>
'OPTIC' - can't open unit: 10<br>
'OPTIC' - filename: ./pbe.vectorsoup_6<br>
'OPTIC' - status: OLD form: UNFORMATTED<br>
'OPTIC' - can't open unit: 10<br>
'OPTIC' - filename: ./pbe.vectorsoup_7<br>
'OPTIC' - status: OLD form: UNFORMATTED<br>
'OPTIC' - can't open unit: 10<br>
'OPTIC' - filename: ./pbe.vectorsoup_8<br>
'OPTIC' - status: OLD form: UNFORMATTED<br>
'OPTIC' - can't open unit: 10<br>
'OPTIC' - filename: ./pbe.vectorsoup_9<br>
'OPTIC' - status: OLD form: UNFORMATTED<br>
** Error in Parallel OPTIC<br>
** Error in Parallel OPTIC<br>
<br>
On Wed, Mar 3, 2021 at 11:53 PM Peter Blaha <<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a><mailto:<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>>> wrote:<br>
Are you running in k-point parallel mode ??<br>
<br>
Clearly, method B is missing a -p<br>
<br>
In addition, I think the opticpara_lapw script of wien2k_19 does not<br>
work properly with the required case.mommat2 files.<br>
<br>
Try the attached new version.<br>
<br>
Regards<br>
<br>
Am 03.03.2021 um 18:58 schrieb Dr. K. C. Bhamu:<br>
> Dear Prof. Oleg<br>
><br>
> I am trying to run mstar code to calculate effective mass for a<br>
> tetragonal system with SOC.<br>
> I am using Wien2k_19.2 compiled with mkl+ifort on a cluster.<br>
><br>
> To calculate the mstar, I am using a script given for Si(SOC).<br>
><br>
> All steps went fine but optic code has crashed.<br>
> Below is the error report:<br>
><br>
> A. Output when I run optic using a job file:<br>
> ** OPTIC crashed!<br>
> 0.141u 0.434s 0:05.06 11.2% 0+0k 3560+1384io 4pf+0w<br>
> error: command /home/kcbhamu/soft/w2k192/opticcpara -up -c -so<br>
> upoptic.def failed<br>
> Detected input arguments = 2<br>
> Input mommat file = pbe.mommat2up<br>
> Degeneracy tolerance dEtol = 1e-5 [Ha]<br>
> Confirming text-to-number conversion dEtol = 1.00000E-05 [Ha]<br>
> The input file pbe.mommat2up does not exist. Exiting<br>
><br>
> B. Output when I run opticon terminal:<br>
> [kcbhamu@elpidos pbe]$ x optic -so -up<br>
> emin,emax,nbvalmax -5.00000000000000 7.00000000000000<br>
> 9999<br>
> forrtl: severe (24): end-of-file during read, unit 10, file<br>
> /home/kcbhamu/work/mstar/hossan/automa/pbe/./pbe.vectorsoup<br>
> Image PC Routine Line Source<br>
> opticc 000000000046CD5B Unknown Unknown Unknown<br>
> opticc 000000000048A259 Unknown Unknown Unknown<br>
> opticc 000000000042F60C mom_mat_ 200<br>
> sph-UP_tmp.f<br>
> opticc 000000000041F94B MAIN__ 469 opmain.f<br>
> opticc 00000000004047A2 Unknown Unknown Unknown<br>
> <a href="http://libc-2.17.so" rel="noreferrer" target="_blank">libc-2.17.so</a><<a href="http://libc-2.17.so" rel="noreferrer" target="_blank">http://libc-2.17.so</a>> <<a href="http://libc-2.17.so/" rel="noreferrer" target="_blank">http://libc-2.17.so/</a>><<a href="http://libc-2.17.so" rel="noreferrer" target="_blank">http://libc-2.17.so</a><br>
> <<a href="http://libc-2.17.so/" rel="noreferrer" target="_blank">http://libc-2.17.so/</a>>> 00002AF1E6804555 __libc_start_main<br>
> Unknown Unknown<br>
> opticc 00000000004046A9 Unknown Unknown Unknown<br>
> 0.000u 0.002s 0:00.00 0.0% 0+0k 408+64io 2pf+0w<br>
> error: command /home/kcbhamu/soft/w2k192/opticc upoptic.def failed<br>
><br>
><br>
> Here is my case.inop file<br>
> 99999 1 number of k-points, first k-point<br>
> -5.0 7.0 9999 Emin, Emax for matrix elements, NBvalMAX<br>
> 2 number of choices (columns in *outmat): 2: hex or tetrag. case<br>
> 1 Re xx<br>
> 3 Re zz<br>
> ON ON/OFF writes MME to unit 4<br>
><br>
> Choices:<br>
> 1......Re <x><x><br>
> 2......Re <y><y><br>
> 3......Re <z><z><br>
> 4......Re <x><y><br>
> 5......Re <x><z><br>
> 6......Re <y><z><br>
> 7......Im <x><y><br>
> 8......Im <x><z><br>
> 9......Im <y><z><br>
><br>
> Could you please advise me how I can get rid of this error?<br>
><br>
><br>
> Please let me know if I need to provide any additional information in<br>
> support of my query.<br>
><br>
><br>
> Regards<br>
> Bhamu<br>
><br>
> _______________________________________________<br>
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><br>
<br>
--<br>
--------------------------------------------------------------------------<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982<br>
Email: <a href="mailto:blaha@theochem.tuwien.ac.at" target="_blank">blaha@theochem.tuwien.ac.at</a><mailto:<a href="mailto:blaha@theochem.tuwien.ac.at" target="_blank">blaha@theochem.tuwien.ac.at</a>> WIEN2k: <a href="http://www.wien2k.at" rel="noreferrer" target="_blank">http://www.wien2k.at</a><br>
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</blockquote></div>