[Pw_forum] small energy difference in B1 and B2 structure

[Bipul Rakshit]

Dear PWscf user,
First of all Happy New year to all of you.

I am doing electronic calculation of ScSb in B1 and B2 phase. From the
calculation, I am getting the following results.

ScSb(B1)    a0=11.019 Bohr, E0= -290.2578 Ry

ScSb(B2)    a0=6.834 Bohr, E0= -290.20279 Ry

As you can see the energy difference is very small for large volume
compression. Why this happen? The input file for B1 and B2 is attached.
Kindly check it and suggest me what mistake I am doing.
with regards.

-- 
Bipul Rakshit
PhD Student,
Barkatullah University,
Bhopal 462026,
MP, India
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