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Re: Re: [abinit-forum] error during nonlinear rf on the cluster


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  • From: ilukacevic@fizika.unios.hr
  • To: forum@abinit.org
  • Subject: Re: Re: [abinit-forum] error during nonlinear rf on the cluster
  • Date: Tue, 1 Aug 2006 11:24:36 +0200

I am sorry for not including the input and other infos. I didn't wont the
post to be too long. I am including my input file and other infos now.

I am working with version 4.6.5 compiled on the cluster with Linux Intel
machines with 2 processors. Infact this calculation was conducted on one node
parallelised on its 2 processors.

I have already conducted the same calculation on the same cluster and
processors, but with smaller ecut and ngkpt. But when I analised the DDBs
with anaddb, it then reported

phonon modes warning- :
accoustic sum rule violation met:the eigenvalues of accoustic mode
are too large at Gamma point
increase cutoff energy or k-points sampling.
the three eigenvalues are: 1.292038E-04 -2.382808E-11 1.292317E-04

because of which I started the new calculation with increased ecut and ngkpt
as follows in the input file


# Linear and nonlinear response calculation for CdSe
# Perturbations: electric fields & atomic displacements

#Definition of lattice parameters
#********************************
acell 3*9.925 #slightly bellow the transition
rprim 0.0 0.5 0.5
0.5 0.0 0.5
0.5 0.5 0.0

#Definition of atomic positions and types
#****************************************
natom 2
ntypat 2
znucl 34 48
typat 1 2
xred 0 0 0
0.5 0.5 0.5
ixc 3

#Parameters of the SCF cycles
#****************************
iscf 5
nstep 100


#Plane wave basis and k-point grid
#*********************************
ecut 60
ecutsm 0.3
dilatmx 1.05
ngkpt 8 8 8
nshiftk 4
shiftk 0.5 0.5 0.5
0.5 0.0 0.0
0.0 0.5 0.0
0.0 0.0 0.5

ndtset 5
jdtset 1 2 3 4 5

#DATASET1 : scf calculation: GS WF in the IBZ
#********************************************
prtden1 1
kptopt1 1
toldfe1 1.0d-12
nband1 15

#DATASET2 : non scf calculation: GS WF in the whole BZ
#*****************************************************
getden2 1
kptopt2 2
iscf2 -2
getwfk2 1
tolwfr2 1.0d-24
nband2 15


#DATASET3 : ddk on the MP grid of k-points
#*****************************************
getwfk3 2
rfdir3 1 1 1
rfelfd3 2
tolwfr3 1.0d-24
nband3 15
kptopt3 2

#DATASET4 : ddE on the MP grid of k-points
#*****************************************
prtden4 1
getwfk4 2
getddk4 3
rfdir4 1 1 1
rfphon4 1
rfatpol4 1 2
tolvrs4 1.0d-12
rfelfd4 3
nband4 15
kptopt4 2
prepanl4 1

#DATASET5 : 3DTE calculation
#***************************
getden5 1
get1den5 4
getwfk5 2
get1wf5 4
nband5 15
kptopt5 2
optdriver5 5
rf1elfd5 1
rf1phon5 1
rf1atpol5 1 2
rf1dir5 1 1 1
rf2elfd5 1
rf2dir5 1 1 1
rf3elfd5 1
rf3dir5 1 1 1

nbdbuf 0

timopt 1




Hope this helps

I. Lukacevic



  • Re: Re: [abinit-forum] error during nonlinear rf on the cluster, ilukacevic, 08/01/2006

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