Zinc oxide supeercell problem

[Chaitanya Varma]

Hi
When i tried to run the code for ZnO for supercell generated i am getting the error

Error(checkmt): muffin-tin radius too small for species 1 (Zn)
Radius : -0.2496930140E-01

How to overcome this error so that i can continue the calculation

The code which is used is

! Band structure of ZnO.

tasks
0
10
20

xctype
3

mixtype
2

swidth
0.001

nempty
80

rgkmax
8

lorbcnd
.false.

gmaxvr
20

trimvg
.true.

autolinengy
.true.

! this is the relative path to the species files
sppath
'/home/varma/build/elk-3.1.12/ZnO/'

ngridk
4 4 4

vkloff
0.5 0.5 0.5

avec
3.069860100 5.317153665 0.000000000
6.139720200 0.000000000 0.000000000
0.000000000 0.000000000 9.839803900

atoms
2 : nspecies
'Zn.in' : spfname
6 : natoms; atposl, bfcmt below
0.33333000 0.33334000 0.00000000 0.00000000 0.00000000 0.00000000
0.66667000 0.66667000 0.50000000 0.00000000 0.00000000 0.00000000
0.33334000 0.33333000 0.00000000 0.00000000 0.00000000 0.00000000
0.66667000 0.66666000 0.50000000 0.00000000 0.00000000 0.00000000
0.33333000 0.33333000 0.00000000 0.00000000 0.00000000 0.00000000
0.66666000 0.66667000 0.50000000 0.00000000 0.00000000 0.00000000
'O.in' : spfname
6 : natoms; atposl, bfcmt below
0.66667000 0.66666000 0.34500000 0.00000000 0.00000000 0.00000000
0.33333000 0.33333000 0.84500000 0.00000000 0.00000000 0.00000000
0.66666000 0.66667000 0.34500000 0.00000000 0.00000000 0.00000000
0.33333000 0.33334000 0.84500000 0.00000000 0.00000000 0.00000000
0.66667000 0.66667000 0.34500000 0.00000000 0.00000000 0.00000000
0.33334000 0.33333000 0.84500000 0.00000000 0.00000000 0.00000000

Sorry for giving trouble

Thank you
regards
Chaitanya Varma

[Markus]

Hello,

you've put your atoms three times at the same positions. Obviously, this can not work.

It seems you tried to build a supercell. The way to do this is for example: Double all avec, then calculate the internal coordiantes of the atoms with respect to this new unit cell.

Regards
Markus

[Chaitanya Varma]

thank you sir, i will do it