Replies : 3 Last Post : March 22, 2018 (Thu) 22:10:06
340
Band Structure
Posted on : March 22, 2018 (Thu) 06:37:35
by ali
dear professor,
I have this message when, I want to calculate the band structure of the Ni2MnGa.
bash: syntax error near unexpected token `newline'
so what is the problem?
Thank you for your support.
Respectfully yours.
this is my input
#---------------------------------- 0 ----------------------------------
# now # can be used as comment lines as well
#--------------------------------------------
spc 4295428285-1-2 fcc 11.0038750803,1.0,1.0,90.0,90.0,90.0,
0.001 1.2 sra mjw mag 2nd
update 5 100 0.020
3
#--------------------------------------------
# name of type, number of components, rtr,
# field, lmax, atomic number, concentration
#--------------------------------------------
Ga 1 0 0.0 1 31 100
Ni 1 0 0.0 2 28 100
Mn 1 0 0.0 2 25 100
4
0.00000000 0.00000000 0.00000000 Ga
0.25000000 0.25000000 0.25000000 Ni
0.75000000 0.75000000 0.75000000 Ni
0.50000000 0.50000000 0.50000000 Mn
#--------------------------------------------
#--- W-point
1.000 0.500 0.000
#--- L-point
0.500 0.500 0.500
#--- Gamma point
0.000 0.000 0.000
#--- X-point
1.000 0.000 0.000
#--- W-point
1.000 0.500 0.000
#--- K-point
0.750 0.750 0.000
345
[Re:03] Band Structure
Posted on : March 23, 2018 (Fri) 13:42:52
by Hitoshi GOMI
Hello fati,
Please refer the following thread.
http://kkr.issp.u-tokyo.ac.jp/bbs/thread.php?id=188
Hitoshi GOMI
342
[Re:02] Band Structure
Posted on : March 23, 2018 (Fri) 08:29:38
by fati
Hello users,
How can i trace the results of spc under "origin" ?
341
[Re:01] Band Structure
Posted on : March 22, 2018 (Thu) 22:10:06
by Hitoshi GOMI
Hello ali,
The number of k-points is missing.
Hitoshi GOMI
#---------------------------------- 0 ----------------------------------
# now # can be used as comment lines as well
#--------------------------------------------
spc 4295428285-1-2 fcc 11.0038750803,1.0,1.0,90.0,90.0,90.0,
0.001 1.2 sra mjw mag 2nd
update 5 100 0.020
3
#--------------------------------------------
# name of type, number of components, rtr,
# field, lmax, atomic number, concentration
#--------------------------------------------
Ga 1 0 0.0 1 31 100
Ni 1 0 0.0 2 28 100
Mn 1 0 0.0 2 25 100
4
0.00000000 0.00000000 0.00000000 Ga
0.25000000 0.25000000 0.25000000 Ni
0.75000000 0.75000000 0.75000000 Ni
0.50000000 0.50000000 0.50000000 Mn
#--------------------------------------------
300
#--- W-point
1.000 0.500 0.000
#--- L-point
0.500 0.500 0.500
#--- Gamma point
0.000 0.000 0.000
#--- X-point
1.000 0.000 0.000
#--- W-point
1.000 0.500 0.000
#--- K-point
0.750 0.750 0.000
このたび、AkaiKKRのページをセキュリティ対策の一環として、システムを変更いたしましので、BBSへの書き込みはアカウント登録が必要です。
お手数かけて申し訳ございませんが、登録ページから新規登録をお願いいたします。
For security reasons, we have renewed the AkaiKKR website. Now, you need your account to send a message to BBS. If you do not have an account yet, please register.
