ABINIT Discussion Forums

Dear Natalie It seems indeed that mdtemp cannot be used to initialize the velocities in a MD run with some values of ionmov. Alternatively, you can use the PIMD options of ABINIT to do this job. For example, you can use the following input: imgmov 9 #do not use ionmov mdtemp 600 300 #at the first pl...

Dear Nawzad ABINIT performs the structural optimizations by keeping the symmetries of the initial structure. It seems that your system has the cubic symmetry (Pm-3m). If you do not allow ABINIT to leave this space group, it is normal that the system remains always cubic. Simply break the symmetries ...

Hello

I suggest to parallelize manually:
paral_kgb 1
npkpt 13
npband 1
npfft 1
npimage 5

Also, make sure to use a very recent version of ABINIT to have xml pseudopotential files compatible with the string method algo.
best,
Gregory

Dear all, I have a question about the use of ONCVPSP pseudopotentials. Running abinit v8.2.1 the psp of hydrogen is not read if extension_switch is left to 1, and thus we have to set it to 0, while for other elements extension_switch=1 is OK. I just wanted to know if it was normal. Thanks in advance...

Hi ! for PIMD, be sure to use v7.8.2 or following versions (before 7.8.2 it was incomplete). Note that for the moment PIMD is available only in the NVT ensemble. You can use either Langevin thermostat (imgmov 9) ot Nose-Hoover chains (imgmov 13), with possible coordinate transformations: - no transf...