[Wien] opticcpara crashed for mstar
Dr. K. C. Bhamu
kcbhamu85 at gmail.com
Wed Mar 3 20:04:34 CET 2021
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>
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/>> 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
> > 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 WIEN2k: http://www.wien2k.at
> WWW: http://www.imc.tuwien.ac.at
> -------------------------------------------------------------------------
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