Messages

1

General Questions and Answers / Re: problem with band gap calculation

« on: January 19, 2015, 17:15 »

gettting this error when run script

2

General Questions and Answers / Re: problem with band gap calculation

« on: January 18, 2015, 07:16 »

is there any other way to find band gap?
because i dont get result by this script.

3

General Questions and Answers / problem with band gap calculation

« on: January 17, 2015, 07:10 »

i have run script but it show following error "name 'band gap' is not defined"  is there any another method to find out direct and indirect band gap
i have try through band structure analysis
i have run effective maas with default setting but it does not show indirect and direct band gap its show only particular band eV(e.g :band 0 = x eV)

4

General Questions and Answers / Re: Li adsorbed

« on: January 9, 2015, 09:43 »

pls reply.....

5

General Questions and Answers / Re: supercell

« on: January 5, 2015, 14:59 »

answer pls.

6

General Questions and Answers / supercell

« on: December 29, 2014, 18:57 »

how to form graphene 4*4 supercell like mention in fallowing paper
Electronic structure tuning and band gap opening of graphene by hole/electron codoping

7

General Questions and Answers / Re: sic graphene

« on: December 18, 2014, 08:09 »

reply pls

8

General Questions and Answers / Ni_graphene interface

« on: December 17, 2014, 11:32 »

it does not cut  nickel atom as mention in tutorial

9

General Questions and Answers / sic graphene

« on: December 17, 2014, 11:14 »

how to interface sic(0 0 0 1) and graphene?
and how to form sic(0001)?

10

General Questions and Answers / graphene supercell

« on: December 17, 2014, 10:08 »

how i can design graphene supercell of 4 *4

11

General Questions and Answers / Re: script for bandgap

« on: December 15, 2014, 10:03 »

i don't get point where i am wrong, pls help me to find out band gap.

12

General Questions and Answers / Re: applied eletric field

« on: December 12, 2014, 09:25 »

thanks

13

General Questions and Answers / script for bandgap

« on: December 11, 2014, 11:44 »

i have edit script for band gap but its doesn't show any result.
i upload script

14

General Questions and Answers / Re: applied eletric field

« on: December 11, 2014, 10:27 »

now i redesign it
take parameter for " 0 v" x min=0, x max=2.5, ymin=-2.5,y max=2.5, z min=24 ,z max=25
for " 10 v" x min=0, x max=2.5, y min=-2.5,y max=2.5, z min=0 ,z max=1
get result as shown in uploaded image i think iam right now.

15

General Questions and Answers / Re: script for the bandgap calculation

« on: December 10, 2014, 08:04 »

thank you very much.....