SmB6 problem

Posted on : November 16, 2016 (Wed) 00:10:21

by Andrei Baranovskiy

Hello,

I've got an unexpected problem with SmB6 calculations. When I tried to start this task I got an error message:
**err in mkemap...table overflows~

Could you clarify how I can fix this issue? The input file is presented below. To start the calculation I changed the parameter natmmax=7.
Thank you in advance,
Andrei.

c----------------------SmB6-----------------------------------
go data/smb6
c------------------------------------------------------------
c brvtyp a c/a b/a alpha beta gamma
aux
1.0 0.0 0.0
0.0 1.0 0.0
0.0 0.0 1.0
4.1335
c------------------------------------------------------------
c edelt ewidth reltyp sdftyp magtyp record
0.001 2.0 nrl mjw nmag 2nd
c------------------------------------------------------------
c outtyp bzqlty maxitr pmix
update 5 200 0.015
c------------------------------------------------------------
c ntyp
2
c------------------------------------------------------------
c type ncmp rmt field mxl anclr conc
B 1 1.0 0.0 2
5 100
Sm 1 1.0 0.0 2
62 100
c------------------------------------------------------------
c natm
7
c------------------------------------------------------------
c atmicx(in the unit of a) atmtyp
0.20700 0.50000 0.50000 B
0.79300 0.50000 0.50000 B
0.50000 0.50000 0.20700 B
0.50000 0.50000 0.79300 B
0.50000 0.20700 0.50000 B
0.50000 0.79300 0.50000 B
0.00000 0.00000 0.00000 Sm
~

[Re:02] SmB6 problem

Posted on : November 16, 2016 (Wed) 16:42:30

by Andrei Baranovskiy

Dear KKR Administrator,

Thank you very much for quick response. I am really ashamed with this stupid error.

Best regards,
Andrei.

[Re:01] SmB6 problem

Posted on : November 16, 2016 (Wed) 09:03:11

by Administrator

Dear Andrei,

give the lattice constant in unit of Bohr, i.e.
7.8112 instead of 4.1335.

KKR Administrator