PAW iprcel 149

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PAW iprcel 149

Postby mverstra » Thu Feb 25, 2010 12:56 am

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

<<<<<<<<<
Matthieu Verstraete
University of Liege, Belgium
mverstra
 
Posts: 637
Joined: Wed Aug 19, 2009 12:01 pm

Re: PAW iprcel 149

Postby torrent » Thu Feb 25, 2010 1:06 pm

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:
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
User avatar
torrent
 
Posts: 122
Joined: Fri Aug 14, 2009 7:40 pm


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