[Wien] opticcpara crashed for mstar
Dr. K. C. Bhamu
kcbhamu85 at gmail.com
Wed Mar 3 21:47:21 CET 2021
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 <rubelo at 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-bounces at zeus.theochem.tuwien.ac.at> on behalf of Dr. K.
> C. Bhamu <kcbhamu85 at 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 <pblaha at theochem.tuwien.ac.at
> <mailto:pblaha at 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 at 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 at zeus.theochem.tuwien.ac.at<mailto:Wien at 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: blaha at theochem.tuwien.ac.at<mailto:blaha at theochem.tuwien.ac.at>
> WIEN2k: http://www.wien2k.at
> WWW: http://www.imc.tuwien.ac.at
> -------------------------------------------------------------------------
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