The ABINIT Users Mailing List ( CLOSED )

[Y X WANG <wyxabinit@yahoo.com>]

Dear All:

 

When I calculated the elastic constant of tetragonal BaTiO3. The response function calculation(set 2) was not converged. I have optimized the structure firstly. The pesudopotential I use is Teter "extended norm-conserving" .

 

BEST

 

WANG Y X

 

below is my input file:

#BaTiO3 tetragonal

ndtset 3

# Set 1 : initial self-consistency

kptopt1   1
tolvrs1 1.0d-18
iscf1 3

#set 2 the ddk
rfelfd2 2  # only derivative of the gs wf
rfdir2 1 1 1
nqpt2 1
qpt2 0.0 0.0 0.0 #only the gamma point
getwfk2 -1
kptopt2 2
iscf2 -3
tolwfr2 1.0d-20

# Set 3 : response-function strain calculation

rfphon3 1
rfatpol3 1 5
rfelfd3 3
rfdir3 1 1 1
nqpt3 1
qpt3 0 0 0
rfstrs3  3
getwfk3 -2
getddk3 -1
kptopt3 2
tolvrs3 1.0d-18
iscf3 3

 

#comon input data

 nshiftk 4
 shiftk 0.5 0.5 0.5
        0   0   0.5
        0   0.5 0
        0.5 0   0
 ngkpt  10 10 10
 acell 7.439 7.439 7.466
 angdeg 90 90 90
 xred
 0.0000000000    0.0000000000    0.0074000000
 0.5000000000    0.5000000000    0.5164000000
 0.0000000000    0.5000000000    0.5005000000
 0.5000000000    0.0000000000    0.5005000000
 0.5000000000    0.5000000000   -0.0031000000
 ecutsm    0.5
 ntypat   3
 nstep 10000
 znucl  56 22 8
 natom 5
 typat 1 2 3 3 3
 iscf 3
 prtvol 10
 ecut 40.0
 diemac 12.0

__________________________________________________
Do You Yahoo!?
Tired of spam? Yahoo! Mail has the best spam protection around
http://mail.yahoo.com