[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 https://sourceforge.net/projects/phonopy/files/phono3py/phono3py-

[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 d

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 Chaurasi

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. Further

[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 "/home/IITJHOME/ambeshst/win2k13mpi/