ABINIT Discussion Forums

Hello everyone,

I am a new user of Abinit. I am trying to do DFPT+PAW+LDA calculation of transport properties of hexagonal close packed (HCP) iron. My Abinit version is 7.10.4. I could repeat the tutorial on electron-phonon calculation of Al. But for HCP iron, I got following bug message in log file in calculation of GKK file,

***************************************
--- !BUG
message: |
(2) Wrong buffer sizes !
src_file: m_pawrhoij.F90
src_line: 1679
...
***************************************

It seems the bug comes from read in density file generated from previous dataset. I tried series of PAW functions, e.g. the small core PAW at
http://users.wfu.edu/natalie/papers/pwp ... llcore/Fe/, but the bug message always shows. When I switch to normal-conserving pseudopotential, the bug report disappear.

My .in file is as following,
**********************************************
ndtset 3

tolwfr1 1.0d-14
nline1 8
rfphon1 0
nqpt1 0
prtwf1 1
getwfk1 0

qpt2 0.0 0.0 0.0

qpt3 0.0 0.0 0.0
prtgkk3 1
iscf3 -2
tolwfr3 1.0d-14
nstep3 1
nline3 1
get1den3 2

prepgkk 1
use_nonscf_gkk 0
nqpt 1
tolvrs 1.e-8
getwfk 1
prtwf 0
rfatpol 1 2
rfdir 1 1 1
rfphon 1

optforces 1

ngkpt 4 4 4
kptopt 3
nshiftk 1
shiftk 0.0 0.0 0.0

ecut 12.0
pawecutdg 24.0

acell 4.094614 4.094614 6.612801
angdeg 90 90 120

ixc 7

occopt 7
tsmear 0.001
nband 20

ntypat 1
natom 2
typat 1 1
xred
0.00 0.00 0.00
0.6666666667 0.3333333333 0.5

nstep 800
znucl 26
**********************************************

Could anyone provide any suggestions? Thanks!

Peng Zhang
Carnegie Institution of Science
Washington D.C.

Dear all,

As continuation of previous post, when I compile code as serial, that is use FC=ifort, I won't get the bug message anymore. So the error when read in electron density is somehow related to MPI. Probably it is a problem of my MPI build, or there is a bug ...

Thanks!

Peng Zhang
Carnegie Institution of Science
Washington D.C.