Dear Bhamu, 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.
~~ serial calculation ~~ Steps are described in https://github.com/rubel75/mstar/wiki/Tutorial-Si-with-SOC-(WIEN2k) under "# fake spin-polarized calculation for optic" section immediately before calling optic. ... # fake spin-polarized calculation for optic rm ${case}.vspup ln -s ${case}.vsp ${case}.vspup rm ${case}.vspdn ln -s ${case}.vsp ${case}.vspdn ln -s ${case}.vectorso ${case}.vectorsoup ... It relies on the ${case} variable. Maybe it was not set up? case=${PWD##*/} Please check the variable and all symbolic links. ~~ parallel calculation ~~ Now when you run optic in parallel (-p) after run_lapw ... -so -p the same "ln ..." has to be done to all case.vectorso_XX files. To deal with this, I have a bash script: # fake spin-polarized calculation for optic echo "making symbolic link: ${case}.vspup -> ${case}.vsp" rm ${case}.vspup ln -s ${case}.vsp ${case}.vspup echo "making symbolic link: ${case}.vspdn -> ${case}.vsp" rm ${case}.vspdn ln -s ${case}.vsp ${case}.vspdn i="1" # init counter for parallel files filevec=${case}.vectorso_${i} # name of vector file while [ -f "$filevec" ] # while the vector file exists do echo "$filevec exist" echo "making symbolic link: ${case}.vectorsoup_${i} -> $filevec" ln -s $filevec ${case}.vectorsoup_${i} i=$[$i+1] # increment the counter filevec=${case}.vectorso_${i} # next vector file done You need to verify that alter running the script you have pbe.vectorsoup_XX files in place. I hope it will help Oleg ________________________________________ From: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of Dr. K. C. Bhamu <kcbham...@gmail.com> Sent: Wednesday, March 3, 2021 14:04 To: A Mailing list for WIEN2k users Subject: Re: [Wien] opticcpara crashed for mstar Dear Prof. Peter I have tried with the new opticpara_lapw but still I am getting the same error: x_lapw optic -so -up -p [1] 13614 OPTIC - ERROR [1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> .timeop_$loop [1] 13619 OPTIC - ERROR [1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> .timeop_$loop [1] 13624 OPTIC - ERROR [1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> .timeop_$loop ** OPTIC crashed! 0.151u 0.199s 0:04.15 8.1% 0+0k 6008+2104io 25pf+0w error: command /home/kcbhamu/soft/w2k192/opticcpara -up -c -so upoptic.def failed cat *error 'OPTIC' - can't open unit: 10 'OPTIC' - filename: ./pbe.vectorsoup_10 'OPTIC' - status: OLD form: UNFORMATTED 'OPTIC' - can't open unit: 10 'OPTIC' - filename: ./pbe.vectorsoup_11 'OPTIC' - status: OLD form: UNFORMATTED 'OPTIC' - can't open unit: 10 'OPTIC' - filename: ./pbe.vectorsoup_12 'OPTIC' - status: OLD form: UNFORMATTED 'OPTIC' - can't open unit: 10 'OPTIC' - filename: ./pbe.vectorsoup_13 'OPTIC' - status: OLD form: UNFORMATTED 'OPTIC' - can't open unit: 10 'OPTIC' - filename: ./pbe.vectorsoup_14 'OPTIC' - status: OLD form: UNFORMATTED 'OPTIC' - can't open unit: 10 'OPTIC' - filename: ./pbe.vectorsoup_15 'OPTIC' - status: OLD form: UNFORMATTED 'OPTIC' - can't open unit: 10 'OPTIC' - filename: ./pbe.vectorsoup_16 'OPTIC' - status: OLD form: UNFORMATTED 'OPTIC' - can't open unit: 10 'OPTIC' - filename: ./pbe.vectorsoup_1 'OPTIC' - status: OLD form: UNFORMATTED 'OPTIC' - can't open unit: 10 'OPTIC' - filename: ./pbe.vectorsoup_2 'OPTIC' - status: OLD form: UNFORMATTED 'OPTIC' - can't open unit: 10 'OPTIC' - filename: ./pbe.vectorsoup_3 'OPTIC' - status: OLD form: UNFORMATTED 'OPTIC' - can't open unit: 10 'OPTIC' - filename: ./pbe.vectorsoup_4 'OPTIC' - status: OLD form: UNFORMATTED 'OPTIC' - can't open unit: 10 'OPTIC' - filename: ./pbe.vectorsoup_5 'OPTIC' - status: OLD form: UNFORMATTED 'OPTIC' - can't open unit: 10 'OPTIC' - filename: ./pbe.vectorsoup_6 'OPTIC' - status: OLD form: UNFORMATTED 'OPTIC' - can't open unit: 10 'OPTIC' - filename: ./pbe.vectorsoup_7 'OPTIC' - status: OLD form: UNFORMATTED 'OPTIC' - can't open unit: 10 'OPTIC' - filename: ./pbe.vectorsoup_8 'OPTIC' - status: OLD form: UNFORMATTED 'OPTIC' - can't open unit: 10 'OPTIC' - filename: ./pbe.vectorsoup_9 'OPTIC' - status: OLD form: UNFORMATTED ** Error in Parallel OPTIC ** Error in Parallel OPTIC On Wed, Mar 3, 2021 at 11:53 PM Peter Blaha <pbl...@theochem.tuwien.ac.at<mailto:pbl...@theochem.tuwien.ac.at>> wrote: Are you running in k-point parallel mode ?? Clearly, method B is missing a -p In addition, I think the opticpara_lapw script of wien2k_19 does not work properly with the required case.mommat2 files. Try the attached new version. Regards Am 03.03.2021 um 18:58 schrieb Dr. K. C. Bhamu: > Dear Prof. Oleg > > I am trying to run mstar code to calculate effective mass for a > tetragonal system with SOC. > I am using Wien2k_19.2 compiled with mkl+ifort on a cluster. > > To calculate the mstar, I am using a script given for Si(SOC). > > All steps went fine but optic code has crashed. > Below is the error report: > > A. Output when I run optic using a job file: > ** OPTIC crashed! > 0.141u 0.434s 0:05.06 11.2% 0+0k 3560+1384io 4pf+0w > error: command /home/kcbhamu/soft/w2k192/opticcpara -up -c -so > upoptic.def failed > Detected input arguments = 2 > Input mommat file = pbe.mommat2up > Degeneracy tolerance dEtol = 1e-5 [Ha] > Confirming text-to-number conversion dEtol = 1.00000E-05 [Ha] > The input file pbe.mommat2up does not exist. Exiting > > B. Output when I run opticon terminal: > [kcbhamu@elpidos pbe]$ x optic -so -up > emin,emax,nbvalmax -5.00000000000000 7.00000000000000 > 9999 > forrtl: severe (24): end-of-file during read, unit 10, file > /home/kcbhamu/work/mstar/hossan/automa/pbe/./pbe.vectorsoup > Image PC Routine Line Source > opticc 000000000046CD5B Unknown Unknown Unknown > opticc 000000000048A259 Unknown Unknown Unknown > opticc 000000000042F60C mom_mat_ 200 > sph-UP_tmp.f > opticc 000000000041F94B MAIN__ 469 opmain.f > opticc 00000000004047A2 Unknown Unknown Unknown > libc-2.17.so<http://libc-2.17.so> <http://libc-2.17.so/><http://libc-2.17.so > <http://libc-2.17.so/>> 00002AF1E6804555 __libc_start_main > Unknown Unknown > opticc 00000000004046A9 Unknown Unknown Unknown > 0.000u 0.002s 0:00.00 0.0% 0+0k 408+64io 2pf+0w > error: command /home/kcbhamu/soft/w2k192/opticc upoptic.def failed > > > Here is my case.inop file > 99999 1 number of k-points, first k-point > -5.0 7.0 9999 Emin, Emax for matrix elements, NBvalMAX > 2 number of choices (columns in *outmat): 2: hex or tetrag. case > 1 Re xx > 3 Re zz > ON ON/OFF writes MME to unit 4 > > Choices: > 1......Re <x><x> > 2......Re <y><y> > 3......Re <z><z> > 4......Re <x><y> > 5......Re <x><z> > 6......Re <y><z> > 7......Im <x><y> > 8......Im <x><z> > 9......Im <y><z> > > Could you please advise me how I can get rid of this error? > > > Please let me know if I need to provide any additional information in > support of my query. > > > Regards > Bhamu > > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at<mailto:Wien@zeus.theochem.tuwien.ac.at> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > -- -------------------------------------------------------------------------- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.at<mailto:bl...@theochem.tuwien.ac.at> WIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at ------------------------------------------------------------------------- _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at<mailto:Wien@zeus.theochem.tuwien.ac.at> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html