Uthpala Herath

Okay thanks for the information. I'll check the calculation and update you. - Uthpala On Wed, Mar 3, 2021 at 2:17 PM Ronald Cohen wrote: > No--with kdirect=False it crashes...

Dear Ronald, Do you have the output data of the band structure calculation you ran with tasks: 22? If so please send them to me and I can try and...

In the meantime, I fixed the issue with kdirect=False. With this the k-path would be in cartesian coordinates. On Fri, Mar 5, 2021 at 8:22 AM Uthpala Herath wrote: >...

Dear Ron, I plot the band structure based on the calculated data you provided. A comparison between PyProcar's bands and the ones you provided are attached. They seem to be...

Sorry I sent that in .eps format which your computer may have trouble rendering. Here it is again as a .png additionally with a comparison between the lower conduction bands....

You seem to be using an out-dated version of PyProcar (5.5.2). Please update to the current version (5.6.3) and give it another try. Here's the link to the images: https://drive.google.com/file/d/1fFE8tgWC5aorwBmmAT12sexRhNztzFU5/view?usp=sharing...

Yes, that is the current version. If you go to setup.json you can see that the version is 5.6.3. The conda version is out-dated. Please install with either setup.py on...

No problem. Just to sum up, it worked when you set *kdirect=False* and you got wrong bands when you didn't? - Uthpala On Mon, Mar 8, 2021 at 12:07 PM...

Dear Hongyi, Thanks for pointing out the typo Francisco. In the vaspwiki they are computing components of the density tensor. In the PyProcar docs description, the formula corresponds to the...

UPDATE: Added a boolean flag, "make_potcar" to convergence.py and relax.py so that users can have the option to automatically generate a POTCAR or use a currently existing one. The default...