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Clarification on ESM
Date: 2020/09/11 03:48
Name: Mauro Sgroi   <mauro.sgroi@crf.it>

Dear all,
I'm writing to ask for a clarification about ESM.
Using it with a graphene monolayer with the a 6x6 supercell:

Atoms.UnitVectors.Unit Ang
<Atoms.UnitVectors
14.754317305999999 0.000000000000000 0.000000000000000
-7.377162205000000 12.777619736000000 0.000000000000000
0.000000000000000 0.000000000000000 20.000000000000000
Atoms.UnitVectors>


I get the following error:

<ESM:Warning>
The b- and c-axes of the unit cell used for the ESM calculation
must be orthogonal to the a-axis.

I'm using

ESM.switch on1
ESM.buffer.range 2.0
ESM.direction z

So, has the cell to be orthorombic to use ESM?


Thanks a lot in advance and best regards,

Mauro Sgroi.

Centro Ricerche FIAT
Italy
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Re: Clarification on ESM ( No.1 )
Date: 2020/09/11 12:16
Name: Naoya Yamaguchi

Hi,

As the warning says, you have to set the a-axis orthogonal to the b- and c-axes. "ESM.direction" seems to choose a Cartesian axis for the ESM direction, not a cell axis. So, the a-axis is always taken as a special axis for the ESM, and you may avoid it by
<Atoms.UnitVectors
0.000000000000000 0.000000000000000 20.000000000000000
14.754317305999999 0.000000000000000 0.000000000000000
-7.377162205000000 12.777619736000000 0.000000000000000
Atoms.UnitVectors>
if the structure is the same as in http://www.openmx-square.org/forum/patio.cgi?mode=view&no=2677

Regards,
Naoya Yamaguchi
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Re: Clarification on ESM ( No.2 )
Date: 2020/09/14 19:11
Name: Mauro Sgroi  <mauro.sgroi@crf.it>

Dear Naoya,
thanks a lot.
I'm using ESM.direction z.
So I was expecting to be able to use the c-axis instead of the a-axis.
Is it not the case?
Best regards,
Mauro Sgroi.
メンテ
Re: Clarification on ESM ( No.3 )
Date: 2020/09/15 03:27
Name: Naoya Yamaguchi

Dear Mauro,

>So I was expecting to be able to use the c-axis instead of the a-axis.
I also expected that, but the written source code was not true of it.

Regards,
Naoya Yamaguchi
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