Search found 4 matches

by stella
Tue Jan 16, 2018 1:49 am
Forum: Input file
Topic: xcart error, can't read floating point variable from string
Replies: 3
Views: 678

xcart error, can't read floating point variable from string

Program doesn't seem to be reading coordinate inputs correctly. I get the error: Attempted to read ndig=14 floating point digits, from string(1:ndig) 0.52083000+E00, to initialize a floating variable. inarray : An error occurred reading data for keyword " XCART", looking for 108 array elem...
by stella
Mon Dec 25, 2017 10:07 pm
Forum: Input file
Topic: Molecular Dynamics Tutorial Input Files [SOLVED]
Replies: 0
Views: 461

Molecular Dynamics Tutorial Input Files [SOLVED]

I am trying to complete this MD tutorial: https://www.abinit.org/sites/default/fi ... oldyn.html

I cannot find the input file tmoldyn_01.in in the tutorial inputs folder.
by stella
Wed Dec 20, 2017 8:16 am
Forum: Theory
Topic: What MD method does abinit use?
Replies: 1
Views: 1333

What MD method does abinit use?

Which ab initio MD method does Abinit use? I'm *assuming* it's Born-Oppenheimer rather than Car-Parinello. That is, I assume there's an explicit electronic minimization at each time step. But I can't actually find details in any of the documentation (this page doesn't really discuss theory: https://www.abinit.org/sites/default/fi ... amics.html).
by stella
Wed Dec 20, 2017 4:10 am
Forum: Testing and Documentation
Topic: runtests.py error "No module named tests"
Replies: 0
Views: 934

runtests.py error "No module named tests"

Hey, I'm trying to run runtests.py from the abinit-test directory and I get: File "./runtests.py", line 35, in <module> import tests ImportError: No module named tests I've also tried to make the "internal tests" from the install notes (m) and I'm asked for the name of the format...