Hello,
I know these features are in development, so this is just for your information:
an attempt to run a PAW job with SO _and_ LDA+U _and_ iprcel 149 gave a segfault at the following line in src/77_suscep/suscep_stat.F90:
533 sussum(:)=reshape(susmat(:,:,:,:,:),(/2*npwdiel*nspden*npwdiel*nspden/))
This means in particular that there is no test to forbid iprcel in certain cases where it does not work. Or should it work?
thanks!
Matthieu
as usual, ifort 10 / openmpi on xeon cluster with CVOS
>>>>>>>>>
iprcel 149 # calculate RPA diel mat every 9 steps
nstep 100
ngkpt 8 8 1
istwfk *1
# LDA+U
usepawu 1 lpawu -1 3 upawu 0.0 5 eV jpawu 0.0 0.7 eV
# add SO coupling
pawspnorb 1 nspden 4 kptopt 3
nband 500 # in spinor case
spinat
0 0 4 0 0 0 0 0 0
0 0 4 0 0 0 0 0 0
...
...
#===========================================================
acell 2*6.253 33. Angstr
angdeg 90 90 90
.
.
.
atomic details censored
.
.
ecut 20
pawecutdg 40
toldfe 1.e-10
tsmear 0.005
occopt 7
nshiftk 1
shiftk
0. 0. 0
<<<<<<<<<
PAW iprcel 149
Moderator: bguster
PAW iprcel 149
Matthieu Verstraete
University of Liege, Belgium
University of Liege, Belgium
Re: PAW iprcel 149
Hi MJV,
Should work... in principle.
This piece of code is neither related to PAW nor LDA+U or SO...
But it is particularly innefficient:
should be simply replaced by:
Marc
Should work... in principle.
This piece of code is neither related to PAW nor LDA+U or SO...
But it is particularly innefficient:
Code: Select all
sussum(:)=reshape(susmat(:,:,:,:,:),(/2*npwdiel*nspden*npwdiel*nspden/))
call xsum_mpi(sussum,spaceComm,ierr)
susmat(:,:,:,:,:)=reshape(sussum(:),(/2,npwdiel,nspden,npwdiel,nspden/))
should be simply replaced by:
Code: Select all
call xsum_mpi(susmat,spaceComm,ierr)
Marc
Marc Torrent
CEA - Bruyères-le-Chatel
France
CEA - Bruyères-le-Chatel
France