[Wien] x optic error

[soumyajyoti haldar]

Dear Prof. Blaha,

How we can get the modified file? Will you update the file after
modification in the download section of the site ?

On Tue, Jun 5, 2012 at 3:56 PM, Peter Blaha <pblaha at theochem.tuwien.ac.at>wrote:

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