The ABINIT Users Mailing List ( CLOSED )

[Devidas Gulwade <devidas@met.iitb.ac.in>]

Dear friends

I am trying to calculate born effective charges and phonon at gama for 
BaTiO3. I have posted query regarding this, but by mistake in wrong 
place in reply to some query raised by some body.

I have tried GS calculations for variable diemac and found that 3 and 
above are fine so far as value of ETOT and the speed of convergence is 
conserned.
But I have found convergence problem with 2DETOT and the residual for 
it and its residual reamains dangling between the 1d-1 and 1d-2.I have 
tried the calculations with diemac 4. and after that I added the 
variables for smearing in which I chose Gaussian smearing (occopt 7) but I 
could not decide upon tsmear so I assign 0.06 Hatree, which has improved 
the convergence problem, which appera from few iterations and prog is 
executed and I am waiting for its o/p.
I want to ask whether the G-Smearing is good choice for insulators and 
what value of smearing energy I should use?
Is it so that the value should be lower ~ 1mev for insulator ?
Here is my sample i/p file which is quite similar to example file given 
in Test_v2/t26.in
Kindly suggest if there is some thing wrong with my basic i/p file and 
if some more variables needs to initialized.
and kindly explain about the G-smearing scheme for Isulator and tsmear. 

Waiting for your reply.
Thanking you

With regards and best wishes
Devidas
---------------------------------------------------------------------------
....occopt 7
... tsmear 0.06d0

prtvol 10
acell 3*7.55890395431569

enunit 2
amu 1.37327000E+02 4.78800000E+01 1.59994000E+01
rfasr 1
ngkpt 6 6 6
diemac 4
#nspol
nband 24

natom 5
ixc 1
ntypat 3
spgroup 221
typat 1 2 3 3 3
natrd 3
xred
0.0 0.0 0.0
0.5 0.5 0.5
0.5 0.5 0.0
znucl 56 22 8
nstep 100
                                                              23,1          
ecut 45
ndtset 4
#####################################################
 DATA SET 1 : GS Calculation
#####################################################
kptopt1 1
prtden1 1
nqpt1 0
tolvrs1 1.0d-22
iscf1 3

##################################################
#DATASET 2 : non scf calculation: GS WF in the whole BZ
#*****************************************************
   kptopt2   3
nqpt2 0
getden2 1
   iscf2   -3
   getwfk2   1
   tolwfr2   1.0d-22

##################################################
#DATASET 3 : ddk on the MP grid of k-points
###################################################
   getwfk3 1
getddk3 3
nqpt3 1
qpt3 0 0 0
 rfdir3   1 1 1
   rfelfd3   2
   tolwfr3   1.0d-22
   kptopt3   3
  #nshif<BS>tk3
  # shiftk3   0.5 0.5 0.5
iscf3 -3
######################################################

   getwfk4   2
   getddk4   3
    rfdir4   1 1 1
   toldfe4   1.0d-12
   rfelfd4   3
rfphon4   1
   rfatpol4   1 5
   kptopt4 3
   iscf4 5
nqpt4 1
qpt4 0 0 0