[Wien] problem with joint program

[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
>>
>>
>> _______________________________________________
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>
>


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