Search found 3 matches
- Fri Mar 20, 2015 6:04 pm
- Forum: Ground state
- Topic: Different results for single and double cells
- Replies: 1
- Views: 2234
Different results for single and double cells
I'm trying to found equilibrium interatomic distance for infinite cumulene chain (...=C=C=C=...) and I found difference between two computations: if the case of 1 atom per cell I get 1.7 A distance, and in the case of 2 atoms per cell I get correct result of 1.3 A. I did both tabulating Etotal vs di...
- Sun Oct 06, 2013 2:42 pm
- Forum: Improving ABINIT
- Topic: Question about mkphbs.F90 [SOLVED]
- Replies: 1
- Views: 5651
Question about mkphbs.F90 [SOLVED]
Looks like this code is incorrect copypaste:
As a result, I have to compile ABINIT with both netcdf and etsf-io even if I don't need etsf-io support. Most likely correct code should be
Code: Select all
#ifdef HAVE_TRIO_ETSF_IO
use netcdf
! use etsf_io
#endifAs a result, I have to compile ABINIT with both netcdf and etsf-io even if I don't need etsf-io support. Most likely correct code should be
Code: Select all
#ifdef HAVE_TRIO_NETCDF
use netcdf
#endif- Sun Oct 06, 2013 2:36 pm
- Forum: Improving ABINIT
- Topic: Question about read_md_hist.F90 [SOLVED]
- Replies: 1
- Views: 4683
Question about read_md_hist.F90 [SOLVED]
It looks like entropy is not read correctly (ekin is read instead): !Ekin ncerr = nf90_get_var(ncid, ekin_id,hist%histEk(:)) if(ncerr /= NF90_NOERR) call handle_ncerr(ncerr," read variable ekin") !Ekin ncerr = nf90_get_var(ncid, ekin_id,hist%histEnt(:)) if(ncerr /= NF90_NOERR) call handle_...