[Wien] Installation of phonopy 1.10.5

I encountered an installation error when trying to install phonopy 1.10.5, but it seems that I was able to get around it by creating a blank "__nanoversion__.txt" file in the phono3py-1.10.5 folder: username@computername:~$ wget

[Wien] Question on spin scaling in LDA

Hi, I am using the spin scaling option to reduce the spin polarization in an antiferromagnetic calculation. I tried xc1 = 0 in both LDA and GGA, but only GGA gives zero magnetic moment. We know that with xc1 = 0, the magnetic part of the exchange correlation functional vanishes (equation 11 in

[Wien] wien2k workshop (cheap registration fee expires 5.April !)

Dear WIEN2k users, We are happy to announce the WIEN2k workshop for 2016. It will be held at: McMaster University, Hamilton, Canada 4. - 7. June 2016 and hosted by O. Rubel (who contributed the BerryPI package to WIEN2k). The 23rd workshop in the history of

Re: [Wien] scf2forces

It looks like it is because the version of phonopy that you are using (version 1.10.0) doesn't work with python 3.5. As Togo described at https://sourceforge.net/p/phonopy/mailman/message/34974085/ You need to use the newer version 1.10.5 of phonopy with python 3.5, which you should able to

Re: [Wien] scf2forces

Dear Rajneesh! If you want to execute phonopy --wien2k -c NaCl.struct -d --dim="2 2 2" you must have struct file which is called "NaCl.struct". Please type ll -rt in your commandline and post the result in the mailinglist. Kind regards Magdalena Am 29.03.2016 um 12:14 schrieb Rajneesh

Re: [Wien] Question about QSPLIT and ISPLIT for changing orientation of calculated decomposed DOS

1) Yes of course (at least when the rotated EFG-coordinate system is very different from the original one) the orbital decomposition depends fully on the coordinate system. 2) Usingx lapw2 -qtlyou are always working in the corresponding "local rotation matix" coordinate system.

[Wien] Question about QSPLIT and ISPLIT for changing orientation of calculated decomposed DOS

Dear All, I'd like to calculate the decomposed DOS for a Mn3C-System (orthorombic, Spacegroup Pnma, #62) in the directions of the calculated EFG tensors. We want to compare the decomposed DOS based on orbital symmetries (qsplit -2 and isplit 8, default input) with those in the direction of the

Re: [Wien] scf2forces

Dear Gavin, I think, I installed the Phonopy successfully and set the Path correctly. but when i give the command [ambeshst@IITJ_HPC tests]$ phonopy --wien2k -c NaCl.struct -d --dim="2 2 2" It showing the syntax error raceback (most recent call last): File

Re: [Wien] scf2forces

My guess is that you reinstalled phonopy in a different location such that the location "/home/IITJHOME/ambeshst/win2k13mpi/phonopy-1.10.0" in the following export lines in your .bashrc are no longer correct: export

Re: [Wien] Fixed Moment with SOC

Thank you very much for the reply. I will go through your suggestions . On Tue, Mar 29, 2016 at 12:07 PM, Peter Blaha wrote: > Of course you can try this. It depends if your fsm-solution is a global or > at least a local minimum or not. (Plot the energetics of FSM

Re: [Wien] Fixed Moment with SOC

Of course you can try this. It depends if your fsm-solution is a global or at least a local minimum or not. (Plot the energetics of FSM calculations with different M. If you get two minima, you probably can do it. On 03/29/2016 08:25 AM, Paresh Chandra Rout wrote: My aim is to get a

Re: [Wien] Fixed Moment with SOC

My aim is to get a particular magnetic moment and its corresponding energy. Which can only be done by fixing the magnetic moment . After getting the desired magnetic moment and corresponding energy, my question is can I restart using SOC from the previous fixed moment calculation so that the

Re: [Wien] scf2forces

Dear Gavin, I have again installed the Python 3.5 and Phonopy in my HPC as per your suggestion but it couldn't work properly. I follow the steps as per your previous guidelines. I got the following error -bash: phonopy: command not found When i give the command [ambeshst@IITJ_HPC