Problem in go

Posted on : August 08, 2022 (Mon) 18:02:00

by Shuotong Zong

Dear professor
I want to calculate the energy of FeCoZr0.7Nb0.3. I use the input as follow, and the error appear only the a=11.1 and a=11.2. When a=11.0 and a=11.3, the project operated normally. The error is as follows:

***err in fczero...root finding fails
go data/11.1
fcc 11.1 1.0 1.0 90.0 90.0 90.0
0.001 1.5 nrl vwn mag
init update h 90000 0.015
2
FeCo 2 0 0 3 26 50.0
27 50.0
ZrNb 2 0 0 3 40 70.0
41 30.0
2
0.000000a 0.000000b 0.000000c ZrNb
0.625000a 0.625000b 0.625000c FeCo

Thank you for your help!