Re: [Wien] scf2forces

First of all you must create structS files with phonopy and calculate the forces in these files with WIEN2k, which are in the case.scf files Von meinem iPhone gesendet Am 21.04.2016 um 08:10 schrieb Rajneesh Chaurasiya >: Dear Gavin, I have

Re: [Wien] scf2forces

First of all Von meinem iPhone gesendet Am 21.04.2016 um 08:10 schrieb Rajneesh Chaurasiya >: Dear Gavin, I have successfully installed the phonopy 1.10.0 and run the example. but when i compute phonon part of our new material then it

Re: [Wien] scf2forces

Dear Gavin, I have successfully installed the phonopy 1.10.0 and run the example. but when i compute phonon part of our new material then it required case-001.scf case-002.scf to generate the FORCE_SETS file. So please suggest me how i generate the case-001.scf case-002.scf file Thank you On

Re: [Wien] scf2forces

ImportError: No module named pyparsing => The pyparsing module is likely not installed. A search of the Internet shows that it should be installable on Ubuntu or Debian using [1]: sudo apt-get install python-pyparsing While, it is typically installed on Linux distributions with

Re: [Wien] scf2forces

Dear Sir, I installed the phonopy version 10.0 successfully but i put the command line it showing the error like this. Please suggest me. [ambeshst@IITJ_HPC NaCl-wien2k]$ phonopy --wien2k -c NaCl.struct -p band.conf _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \

Re: [Wien] scf2forces

It looks like the error is pointing to "with open". It seems like you might be having the same problem as before. In other words, the same as when you were trying to install version 1.10.0 of phonopy with python 2.4 and got a similar error in line 224 of thermal_properties.py: with

Re: [Wien] scf2forces

Dear Gavin. as per your suggestion when i try to install the phonopy-1.10.5 the error looks like File "setup.py", line 88 with open("phonopy/version.py") as w: ^ SyntaxError: invalid syntax by giving the command line [ambeshst@IITJ_HPC phono3py-1.10.5]$ python setup.py install

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] 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] 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

Re: [Wien] scf2forces

At risk of stating the obvious: the fact that the folder is called win2k and not wien2k also seems mildly suspicious. On 2/16/2016 2:28 PM, Gavin Abo wrote: If you do "ls ~/home/IITJHOME/ambeshst/win2k13mpi/phonopy-1.10.0/lib64/python", does it show files like api_gruneisen.py? If the files

Re: [Wien] scf2forces

If you do "ls ~/home/IITJHOME/ambeshst/win2k13mpi/phonopy-1.10.0/lib64/python", does it show files like api_gruneisen.py? If the files like that are in the python folder in the lib64 directory, then your .bashrc looks fine. On my system, they are under lib instead of lib64:

Re: [Wien] scf2forces

I have modified the file according to your suggestion but still there is same error... Traceback (most recent call last): File "/home/IITJHOME/ambeshst/win2k13mpi/phonopy", line 40, in ? from phonopy import * ImportError: No module named phonopy I am attaching the .bashrc file so please

Re: [Wien] scf2forces

Did you export PYTHONPATH according to the install instructions [ http://atztogo.github.io/phonopy/install.html , https://sourceforge.net/p/phonopy/mailman/message/33674266/ , https://sourceforge.net/p/phonopy/mailman/message/30403298/ ]? I did not encounter such a problem when I installed

[Wien] scf2forces

Dear sir, I installed the phonopy package for phonon calculation. I have used the hexagonal ZnO structure for phonon calculation so i make a supercell (2*2*2) and initialize the structure. after initialization it required to find the force on the each atom so used scf2forces but it showing some

Re: [Wien] scf2forces

I have almost no experience with the Phonopy package, but I did some looking into it. What version of Phonopy are you using? What scf2forces package are you using? I was able to get the same error messages with the package SRC_scf2forces_old_format.tar.gz from the WIEN2k unsupported page [

[Wien] scf2forces

Dear Gavin, I have installed newer version of phonopy package https://sourceforge.net/projects/phonopy/files/phonopy/phonopy-1.10/phonopy-1.10.0.tar.gz/download and it required the scf2forces which i get from http://www.wien2k.at/reg_user/unsupported/ but it showing the error, which i have seen