[Wien] x optic error

[Peter Blaha]

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$updn
> @ i ++
> end
>
> On 6/5/2012 5:11 AM, soumyajyoti haldar wrote:
>> Dear Prof. Blaha and Wien2k Users
>>
>> I am also getting similar result. What may be the cause ?
>>
>> On Thu, May 31, 2012 at 4:58 PM, shahram solimanpour <shsolimanpour at gmail.com <mailto:shsolimanpour at gmail.com>> wrote:
>>
>>     Dear P.Blaha and Wien2k Users,
>>     i want to calculate the optical properties using Wien2k_11.
>>     everything is ok, but when i execute 'x optic' commend, the following error has occurred:
>>     cat: BaSn.875Mn.symmat_1up: No such file or directory
>>     cat: BaSn.875Mn.mommat_1up: No such file or directory
>>     cat: BaSn.875Mn.mat_diag_1up: No such file or directory
>>     cat: BaSn.875Mn.mme_1up: No such file or directory
>>     rm: cannot remove `BaSn.875Mn.symmat_1up': No such file or directory .
>>     I'll appreciate it if you could assist me in this regrad and reply my email.
>>
>>     Regards
>>     Shahram
>>
>>     --
>>     تا کجا می برد این نقش به دیوار مرا ؟
>>     تا بدان جا که فرو می ماند
>>     چشم از دیدن و لب نیز ز گفتار مرا
>>     /$h at hr@m <mailto:$h at hr@m>/
>>
>>
>>     _______________________________________________
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>>
>>
>>
>>
>> --
>> Soumyajyoti Haldar, PhD Student
>>
>> Department of Physics and Astronomy, Materials Theory
>> Ångström Laboratory, Office Å13235 | 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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>
>
>
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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