[Wien] problem with joint program

[Peter Blaha]

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
>>
>> 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
>>>
>>>
>>> _______________________________________________
>>> Wien mailing list
>>> Wien at zeus.theochem.tuwien.ac.at
>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>
>>
>
>
>
>
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-- 

                                       P.Blaha
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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/
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