[Wien] problem with joint program

[soumyajyoti haldar]

Dear Prof. Blaha,

thanks for the reply. When can we expect to download the new version of the
code ?

regards

/Soumyajyoti

On Mon, Jul 16, 2012 at 12:33 PM, Peter Blaha
<pblaha at theochem.tuwien.ac.at>wrote:

> The problem is in   x_lapw
>
> in the section   joint:
>
> the definition of unit 23 and 24 should have an "UNKNOWN" instead of "OLD"
>
> 23,'${scratch}$file.symmat1$**updn' ,  'UNKNOWN','FORMATTED',  0
> 24,'${scratch}$file.symmat2$**updn' ,  'UNKNOWN','FORMATTED',  0
>
> The new version will have fixed this.
>
>
> Am 02.07.2012 22:28, schrieb Gavin Abo:
>
>  I think there is possibly a bug in SRC_joint that tries to open
>> "Fe.symmat1up", which seems to only be created by optic if xcmd = 1.
>>  Probably, the code has to be modified to
>> create a blank file in SRC_optic or a condition to prevent the open may
>> need to be added for when xcmd = 0.
>>
>> Developers, can you please look into it?
>>
>> You could create a blank "Fe.symmat1up" and rerun x joint for the time
>> being.
>>
>> On 7/2/2012 12:31 PM, Gavin Abo wrote:
>>
>>> Try applying the fixed "opticpara_lapw " file at:
>>>
>>> http://zeus.theochem.tuwien.**ac.at/pipermail/wien/2012-**
>>> June/017036.html<http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-June/017036.html>
>>>
>>> On 7/2/2012 11:52 AM, soumyajyoti haldar wrote:
>>>
>>>> Dear wien2k Developers, users and Prof. Blaha,
>>>>
>>>> I have one following questions / problems
>>>>
>>>> I am trying to do a test calculation of magneto-optic kerr effect with
>>>> Fe.
>>>> I am using latest wien2k version compiled with intel composer-2011.3.174
>>>> I am using following chain of commands witk k-point parallel option
>>>>
>>>> 1. runsp_lapw -p -i 100 -ec 0.000001 -cc 0.001 -NI
>>>> 2. save_lapw
>>>> 3. initso_lapw
>>>> 4. runsp_lapw -p -so -dm -i 100 -ec 0.000001 -cc 0.001 -NI
>>>> 5. Edit case.in2c file to change TOT to FERMI
>>>> 6. runsp_lapw -p -so -s lapw1 -e lcore
>>>> 7. x opticc -p -so -up
>>>> 8. x joint -p -up
>>>>
>>>> Everything runs perfectly upto command 7. but when I run x joint -p -up
>>>> then I got the following error
>>>>
>>>>  'JOINT' -  can't open unit: 23
>>>>  'JOINT' -  filename: Fe.symmat1up
>>>>  'JOINT' -  status: OLD          form: FORMATTED
>>>>
>>>> After successful completion of 7th command I have only following file
>>>> with symmat
>>>>
>>>>
>>>> shaldar at pc-194-149:~/WIEN2k/**Fe.error$ ls Fe.symmat*
>>>> Fe.symmat_11up    Fe.symmat_21up    Fe.symmat_31up Fe.symmat_41up
>>>>  Fe.symmat_51up    Fe.symmat_61up Fe.symmatup
>>>> Fe.symmat_12up    Fe.symmat_22up    Fe.symmat_32up Fe.symmat_42up
>>>>  Fe.symmat_52up    Fe.symmat_62up
>>>>
>>>> I am using following .machine file
>>>>
>>>> 1:localhost
>>>> 1:localhost
>>>> 1:localhost
>>>> 1:localhost
>>>> granularity:1
>>>> extrafine:1
>>>>
>>>> I am attaching the struct file  I used to start the calculation from
>>>> step 1.
>>>> If anyone can help where I am doing wrong then it will be helpful.
>>>>
>>>> thanks and regards
>>>>
>>>>
>>>> --
>>>> 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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