Dear Prof. Oleg Thank you very much. It worked for me. I was running that serial script for a parallel calculation. Thank you for developing a perfect toop for the Wien2k community.
I will get back to you if I have any questions. Regards Bhamu On Thu, Mar 4, 2021 at 1:58 AM Rubel, Oleg <rub...@mcmaster.ca> wrote: > 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 >
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