Dear All,
The problem still appears when compiling Abinit 8.10.3 on Ubuntu 18.04 with gfortran 7.4.0 and openmpi 3.1.0-3ubuntu1. Using Xavier's patch or commenting lines in m_libpaw_mpi.F90 did not help.
However, I succeeded to install Abinit 8.10.2 with original m_libpaw_mpi.F90
Best,
Tomasz
Search found 4 matches
- Fri Sep 20, 2019 1:00 pm
- Forum: Improving ABINIT
- Topic: Possible bug in 42_libpaw/m_libpaw_mpi.F90
- Replies: 8
- Views: 14339
- Wed Nov 29, 2017 3:10 pm
- Forum: Response calculations
- Topic: DFPT + PAW LDA
- Replies: 6
- Views: 6213
Re: DFPT + PAW LDA
Dear Matthieu, Thank you again. I ran the calculations with pawspnorb 0 and they succeeded without any warnings. However, I obtained wrong phonon frequencies at Gamma (comparing to finite differences calculations), especially three negavite values: Phonon wavevector (reduced coordinates) : 0.00000 0...
- Mon Nov 27, 2017 11:19 pm
- Forum: Response calculations
- Topic: DFPT + PAW LDA
- Replies: 6
- Views: 6213
Re: DFPT + PAW LDA
Dear Matthieu, Thank you for response. I followed your advices, setting even higher number of unoccupied bands and nbdbuf. Moreover, I used higher ecut, pawecutdg and denser k grid (the same as for structure relaxation, which was repeated using tolmxf 1.d-10). Now all the steps are converged and the...
- Sun Nov 19, 2017 11:11 pm
- Forum: Response calculations
- Topic: DFPT + PAW LDA
- Replies: 6
- Views: 6213
DFPT + PAW LDA
Dear Abinit Users, I'm trying to do DFPT calculation of the effect of an homogeneous electric field basing on trf1_5.in file and using LDA PAW's in Abinit 8.4.4. At the 3rd dataset I get the following line in the log (change the name of the file log.in to log.tar.gz): --- !BUG src_file: m_pawxc.F90 ...