[Wien] opticcpara crashed for mstar
Rubel, Oleg
rubelo at mcmaster.ca
Wed Mar 3 21:27:55 CET 2021
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
-------------------------------------------------------------------------
_______________________________________________
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
More information about the Wien
mailing list