[Wien] x optic error
Dear Prof. Blaha and Wien2k Users I am also getting similar result. What may be the cause ? On Thu, May 31, 2012 at 4:58 PM, shahram solimanpour shsolimanpour at gmail.com wrote: Dear P.Blaha and Wien2k Users, i want to calculate the optical properties using Wien2k_11. everything is ok, but when i execute 'x optic' commend, the following error has occurred: cat: BaSn.875Mn.symmat_1up: No such file or directory cat: BaSn.875Mn.mommat_1up: No such file or directory cat: BaSn.875Mn.mat_diag_1up: No such file or directory cat: BaSn.875Mn.mme_1up: No such file or directory rm: cannot remove `BaSn.875Mn.symmat_1up': No such file or directory . I'll appreciate it if you could assist me in this regrad and reply my email. Regards Shahram -- ?? ??? ?? ??? ??? ??? ?? ? ??? ? ?? ?? ?? ??? ?? ??? ?? ? ?? ??? ? ? ??? *$h at hr@m* ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Soumyajyoti Haldar, PhD Student Department of Physics and Astronomy, Materials Theory ?ngstr?m Laboratory, Office ?13235 | Uppsala University Box 516, SE-75120, Uppsala, SWEDEN Phone: (+46) 18 471 5860 Mobile: (+46) 070 0399 394 http://www.physics.uu.se/en/page/soumyajyoti-haldar -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120605/e9b07672/attachment.htm
[Wien] x optic error
Dear Prof. Blaha and Wien2k Developers,
In lines 271-289 of opticpara_lapw (WIEN2k_11.1 Release 14/6/2011),
should ${scratch} be added in front of $case.symmat_$i$updn,
$case.mommat_$i$updn, $case.mat_diag_$i$updn, and $case.mme_$i$updn?
For example, ${scratch} seems to be given in the def file template of
line 807. The def file seems to be adjusted for parallel execution in
line 154. Then, later ${scratch} may be missing when it goes to
concatenate the parallel files (lines 271-289).
$WIENROOT/x_lapw
line 807:
3, '${scratch}$file.symmat$updn' , 'UNKNOWN','FORMATTED', 0
$WIENROOT/opticpara_lapw
line 154:
s/symmat/_$i/w .mist
lines 271-289:
set i = 1
while ($i = $maxproc)
if ( $i == 1 ) then
cat $case.symmat_$i$updn $case.symmat$updn
cat $case.mommat_$i$updn $case.mommat$updn
cat $case.mat_diag_$i$updn $case.mat_diag$updn
cat $case.mme_$i$updn $case.mme$updn
else
tail -n +2 $case.symmat_$i$updn $case.symmat$updn
tail -n +2 $case.mommat_$i$updn $case.mommat$updn
tail -n +2 $case.mat_diag_$i$updn $case.mat_diag$updn
tail -n +2 $case.mme_$i$updn $case.mme$updn
endif
rm $case.symmat_$i$updn
rm $case.mommat_$i$updn
rm $case.mat_diag_$i$updn
rm $case.mme_$i$updn
@ i ++
end
On 6/5/2012 5:11 AM, soumyajyoti haldar wrote:
Dear Prof. Blaha and Wien2k Users
I am also getting similar result. What may be the cause ?
On Thu, May 31, 2012 at 4:58 PM, shahram solimanpour
shsolimanpour at gmail.com mailto:shsolimanpour at gmail.com wrote:
Dear P.Blaha and Wien2k Users,
i want to calculate the optical properties using Wien2k_11.
everything is ok, but when i execute 'x optic' commend, the
following error has occurred:
cat: BaSn.875Mn.symmat_1up: No such file or directory
cat: BaSn.875Mn.mommat_1up: No such file or directory
cat: BaSn.875Mn.mat_diag_1up: No such file or directory
cat: BaSn.875Mn.mme_1up: No such file or directory
rm: cannot remove `BaSn.875Mn.symmat_1up': No such file or directory .
I'll appreciate it if you could assist me in this regrad and
reply my email.
Regards
Shahram
--
?? ??? ?? ??? ??? ??? ?? ? ??? ?
?? ?? ?? ??? ??
??? ?? ? ?? ??? ? ? ???
/$h at hr@m mailto:$h at hr@m/
___
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
--
Soumyajyoti Haldar, PhD Student
Department of Physics and Astronomy, Materials Theory
?ngstr?m Laboratory, Office ?13235 | Uppsala University
Box 516, SE-75120, Uppsala, SWEDEN
Phone: (+46) 18 471 5860
Mobile: (+46) 070 0399 394
http://www.physics.uu.se/en/page/soumyajyoti-haldar
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http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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[Wien] x optic error
You are absolutely right. $SCRATCH is not used consistently in x_lapw and
opticpara
I'll add ${scratch} in front of all $case.symmat_$i$updn lines (and similar for
other files)
in opticpara_lapw.
Am 05.06.2012 15:23, schrieb Gavin Abo:
Dear Prof. Blaha and Wien2k Developers,
In lines 271-289 of opticpara_lapw (WIEN2k_11.1 Release 14/6/2011), should
${scratch} be added in front of $case.symmat_$i$updn, $case.mommat_$i$updn,
$case.mat_diag_$i$updn, and
$case.mme_$i$updn?
For example, ${scratch} seems to be given in the def file template of line
807. The def file seems to be adjusted for parallel execution in line 154.
Then, later ${scratch} may be
missing when it goes to concatenate the parallel files (lines 271-289).
$WIENROOT/x_lapw
line 807:
3, '${scratch}$file.symmat$updn' , 'UNKNOWN', 'FORMATTED', 0
$WIENROOT/opticpara_lapw
line 154:
s/symmat/_$i/w .mist
lines 271-289:
set i = 1
while ($i = $maxproc)
if ( $i == 1 ) then
cat $case.symmat_$i$updn $case.symmat$updn
cat $case.mommat_$i$updn $case.mommat$updn
cat $case.mat_diag_$i$updn $case.mat_diag$updn
cat $case.mme_$i$updn $case.mme$updn
else
tail -n +2 $case.symmat_$i$updn $case.symmat$updn
tail -n +2 $case.mommat_$i$updn $case.mommat$updn
tail -n +2 $case.mat_diag_$i$updn $case.mat_diag$updn
tail -n +2 $case.mme_$i$updn $case.mme$updn
endif
rm $case.symmat_$i$updn
rm $case.mommat_$i$updn
rm $case.mat_diag_$i$updn
rm $case.mme_$i$updn
@ i ++
end
On 6/5/2012 5:11 AM, soumyajyoti haldar wrote:
Dear Prof. Blaha and Wien2k Users
I am also getting similar result. What may be the cause ?
On Thu, May 31, 2012 at 4:58 PM, shahram solimanpour shsolimanpour at
gmail.com mailto:shsolimanpour at gmail.com wrote:
Dear P.Blaha and Wien2k Users,
i want to calculate the optical properties using Wien2k_11.
everything is ok, but when i execute 'x optic' commend, the following
error has occurred:
cat: BaSn.875Mn.symmat_1up: No such file or directory
cat: BaSn.875Mn.mommat_1up: No such file or directory
cat: BaSn.875Mn.mat_diag_1up: No such file or directory
cat: BaSn.875Mn.mme_1up: No such file or directory
rm: cannot remove `BaSn.875Mn.symmat_1up': No such file or directory .
I'll appreciate it if you could assist me in this regrad and reply my
email.
Regards
Shahram
--
?? ??? ?? ??? ??? ??? ?? ? ??? ?
?? ?? ?? ??? ??
??? ?? ? ?? ??? ? ? ???
/$h at hr@m mailto:$h at hr@m/
___
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
--
Soumyajyoti Haldar, PhD Student
Department of Physics and Astronomy, Materials Theory
?ngstr?m Laboratory, Office ?13235 | Uppsala University
Box 516, SE-75120, Uppsala, SWEDEN
Phone: (+46) 18 471 5860
Mobile: (+46) 070 0399 394
http://www.physics.uu.se/en/page/soumyajyoti-haldar
___
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
___
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
--
P.Blaha
--
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.atWWW: http://info.tuwien.ac.at/theochem/
--
[Wien] x optic error
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