[Wien] problem with joint program

[soumyajyoti haldar]

Dear Gavin,

Thanks for your suggestion. I am already using the fixed opticpara_lapw.
after creating  blank "Fe.symmat1.up" and "Fe.symmat2up" x joint is
running.


On Mon, Jul 2, 2012 at 10:28 PM, Gavin Abo <gsabo at crimson.ua.edu> wrote:

>  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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>


-- 
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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