fmg can not create a potential data.

Posted on : November 28, 2020 (Sat) 20:06:35

by Shuotong Zong

I calculate the fe_lmd potential data as follows
./specx <in/fe> out/fe
cd util
gfortran -o fmg fmg.f
cp inputsample fe.fmg
./fmg < fe.fmg

The fe.fmg file is:
../data/fe 1
../data/fe_lmd 1 -1

when I do the "./fmg < fe.fmg" code, the codes appear in the screen:
na,nb 1 2
in 1
ni 1 1
ip1 1 2
ip2 2 1
file to be accessed=../data/fe

But no fe_lmd potential file appears in ../data folder.

By http://kkr.issp.u-tokyo.ac.jp/bbs/thread.php?id=215 we can know that the fmg program generates a new initial potential file for lmd calculation from the potential file generated by the ferromagnetic calculation.

I do the fmg program, but no potential file for lmd calculation appears.

It is correct for my operation?

[Re:01] fmg can not create a potential data.

Posted on : November 28, 2020 (Sat) 22:50:16

by Hitoshi GOMI

Hello Shuotong Zong,

> It is correct for my operation?
I cannot find any incorrect procedure.

But if the fmg executable works correct, the output should be as follows:

na,nb 1 2
in 1
ni 1 1
ip1 1 2
ip2 2 1

file to be accessed=../data/fe
1st record read in successfully
2nd record read in successfully

file to be accessed=../data/fe_lmd
created
1st record written on successfully
2nd record written on successfully






So, your fmg executable may have stopped while reading the data/fe potential file.
Please make sure that the ferromagnetic calculation is completed correctly.

Hitoshi GOMI