[Wien] Requesting gentle clarification on OMP_NUM_THREADS, run_lapw, volume optimisation and wien2k update.

[Pranjal Nandi]

Dear Sir/Madam,

Hello.

My WIEN2k version is 21.1

I am fairly new to using WIEN2K and have been going through the guidebook as well as running smaller simulations over the last few months. After getting some confidence I am now trying to simulatate oxygen vacancies in HfO to find the optic properties. I have created a supercell 2x2x2 and deleted 3 Oxygen atoms from the struct file. Presently when I run the simulation, overall there are 216 atoms.

I have some general queries and it would be great if you can kindly provide me your feedback.



  1.  I have 64 CPU (32 x 2) and more than 9 TB space and the system is dedicated entirely to do simulations on DFT. I was thinking to set the OMP_NUM_THREADS at 40 or 50 (even higher) to use the maximum potential of the computer. But in the guidebook, it is recommended that I do not set it higher than 8. May I please the reason for this recommendation?

  2.  Is there a code to run_lapw continuously till it reaches the convergence and not start it again after 40 cycles?

  3.  If I do a volume optimization for a single unit cell and then I create a supercell of the optimized structure. Does the supercell remains in optimized volume condition? Or it is recommended that I do a volume optimization for the supercell as well. Further is WIEN2k a reliable platform for volume optimization of HfO as in the guidebook on page 87 it mentions "The accuracy is thus limited to first and second row elements (maybe early 3d elements) and in particular for the 5d series and above, large errors may occur due to the neglect of (scalar-) relativistic corrections."

  4.  Lastly, as it says on the website that it is highly recommended to update the WIEN2K version, I am unable to find the manual where I can follow the instructions to update the version. As I have not done any installation of WIEN2K (my past colleague installed the present version), I am worried that while upgrading I may commit some mistake. A guideline on updating would have been very helpful.


Looking forward to your kind feedback.

Thank you in advance.

With warm regards,
Pranjal




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