[Wien] Error in Parallel Optical Calculations

[Ong Phuong Khuong]

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 :)).

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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