<div dir="ltr"><div class="gmail_default" style="font-size:large">Dear Prof. Peter</div><div class="gmail_default" style="font-size:large">I have tried with the new opticpara_lapw but still I am getting the same error:</div><div class="gmail_default" style="font-size:large"><br></div><div class="gmail_default" style="font-size:large"><b>x_lapw optic -so -up -p<br></b></div><div class="gmail_default" style="font-size:large"><br></div><div class="gmail_default" style="font-size:large">[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></div><div class="gmail_default" style="font-size:large"><b> cat *error</b></div><div class="gmail_default" style="font-size:large"><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></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, Mar 3, 2021 at 11:53 PM Peter Blaha <<a href="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.tuwien.ac.at</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">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> <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>
> Wien mailing list<br>
> <a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br>
> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.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/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
> <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> WIEN2k: <a href="http://www.wien2k.at" rel="noreferrer" target="_blank">http://www.wien2k.at</a><br>
WWW: <a href="http://www.imc.tuwien.ac.at" rel="noreferrer" target="_blank">http://www.imc.tuwien.ac.at</a><br>
-------------------------------------------------------------------------<br>
_______________________________________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.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/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
</blockquote></div>