Search found 5 matches

by gregory
Tue Aug 20, 2019 3:28 pm
Forum: Ground state
Topic: Initialization of molecular dynamics run
Replies: 1
Views: 247

Re: Initialization of molecular dynamics run

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...
by gregory
Fri Nov 30, 2018 2:52 pm
Forum: Ground state
Topic: Phase transition under pressure?
Replies: 4
Views: 1035

Re: Phase transition under pressure?

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 ...
by gregory
Thu Nov 29, 2018 10:15 am
Forum: Input file
Topic: String Calculation Parallel over images and k-points [SOLVED]
Replies: 3
Views: 825

Re: String Calculation Parallel over images and k-points [SOLVED]

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
by gregory
Thu Mar 09, 2017 4:50 pm
Forum: Pseudopotentials and PAW datasets
Topic: question about extension_switch in ONCVPSP pseudos
Replies: 1
Views: 1333

question about extension_switch in ONCVPSP pseudos

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...
by gregory
Fri Jan 30, 2015 4:17 pm
Forum: Input file
Topic: Missing HIST file for PIMD [SOLVED]
Replies: 4
Views: 2221

Re: Missing HIST file for PIMD [SOLVED]

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...