[Wien] Error in Parallel Optical Calculations

[Chinedu Ekuma]

Dear Dr. Ong,
Thanks for your advice. Everything works fine now.

 
Regards?
Chinedu Ekuma 

Department of Physics and Astronomy                                               
Louisiana State University                                                   

 
 
 


________________________________
From: Ong Phuong Khuong <ongpk at ihpc.a-star.edu.sg>
To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
Sent: Sunday, October 30, 2011 8:53 PM
Subject: Re: [Wien] Error in Parallel Optical Calculations


 
Hi,
 
I think there is one error with join for optic in version 11. 1. The problem is, join code looks for files case.symmat1/2$updn but it cannot find them. These file should be created by optic.
 
To overcome, you just create these files ( EMPTY files) and it will work !!! Crazy? No, it is nice! I think in the new version we may see new functions with these files ( I guess J).
 
For WIEN2k version 10, this error never happen. You can check x file between two versions to see a different at join ( line 854 onward)
 Good luck!
 
Regards,
Khuong
 
=======================================================
Dr. Khuong P. Ong
Research Scientist 
 Optics and Transport 
 Materials Science & Engineering Department
Institute of High Performance Computing
1 Fusionopolis Way, #16-16, Connexis, Singapore 138632
Mob:      +65. 81885057
Tel(Off): +65. 64191566
Fax:      +65. 64632536
=======================================================
 
From:wien-bounces at zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Chinedu Ekuma
Sent: Monday, October 31, 2011 8:25 AM
To: Wien at zeus.theochem.tuwien.ac.at
Subject: [Wien] Error in Parallel Optical Calculations
 
Dear Wien2k Users,
I have ran a given calculation to convergence in parallel. The calculation is for spin-polarization without spin-orbit. I am using wien2k version 11.1 in intel compiler. Every other thing works fine but when I try to do the optical calculations, it runs perfectly until I x joint -up / dn -p with the error message "Joint Error. Below are the steps I utilized.
1. x lapw2 -fermi -up -p
2. x lapw2 -fermi -dn -p
3. x optic -up -p
4. x optic -dn -p
5. x joint -up -p (error occurs. I have tried it without the -p and it also comes up with the same error).
 
Your advise will be highly appreciated
 
 
Regards?
Chinedu Ekuma 
Department of Physics and Astronomy                                               
Louisiana State University                                                   
 
 
 
 
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