The ABINIT Users Mailing List ( CLOSED )

[Takeshi Nishimatsu <takeshi@physics.rutgers.edu>]

Dear Ganesh,

> How to get LDOS if I use PAW potentials?

Use 5.4.3, though its DOS is peaky (Do you know why?).

Example input (SrTiO3):
### Definition of the k-point grid
kptopt 1
nshiftk 1
shiftk 0.5 0.5 0.5
ngkpt  6 6 6

ndtset 3
#DATASET 1
tolvrs1  1.0d-20
tolwfr1  0.0d0
  iscf1  7
prtden1  1

#DATASET 2
tolvrs2  0.0d0
tolwfr2  1.0d-18
getden2  1
getwfk2  1
prtden2  0
 prtwf2  0
  iscf2  -2
prtdos2  2

#DATASET 3
spgroup3  1           # To use, or not to use...
tolvrs3  0.0d0
tolwfr3  1.0d-18
getden3  1
getwfk3  1
prtden3  0
 prtwf3  0
  iscf3  -2
prtdos3  3
ratsph3  2.7212056200 1.1432843056 2.6456165750 2.6456165750 2.6456165750 

##### CONVERGENCE PARAMETERS
ecut 20.0

acell 7.26 7.26 7.26

rprim  1     0     0
      0     1     0
      0     0     1

#Definition of the atom types
ntypat 3
znucl 38 22 8

#Definition of the atoms
natom 5
typat 1*1 1*2 3*3
xred
 0.0 0.0 0.0 
 0.5 0.5 0.5 
 0.0 0.5 0.5 
 0.5 0.0 0.5
 0.5 0.5 0.0


### Definition of the SCF procedure
nband 35
nstep 200
diemac 12.0
occopt 7 tsmear 5.0d-3
pawecutdg  30.0


Sincerely,
--
Takeshi Nishimatsu
http://loto.sourceforge.net/feram/
http://loto.sourceforge.net/