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!

[Re:01] Problem in go

Posted on : August 16, 2022 (Tue) 17:21:40

by Hitoshi GOMI

Hello Shuotong Zong,

It is sometimes the case that the calculation does not converge only with specific lattice parameters.
It is better to use the result of correct convergence as the initial potential.

In this case, however, it may be that the ewidth is too large.
Also, is the crystal structure really correct?

Hitoshi GOMI

c------------------------------------------------------------
go data/Fe50Co50Zr70Nb30
c------------------------------------------------------------
c brvtyp a c/a b/a alpha beta gamma
fcc 11.1 , , , , , ,
c------------------------------------------------------------
c edelt ewidth reltyp sdftyp magtyp record
0.001 0.9 sra vwn mag 2nd
c------------------------------------------------------------
c outtyp bzqlty maxitr pmix
update 4 200 0.02
c------------------------------------------------------------
c ntyp
2
c------------------------------------------------------------
c type ncmp rmt field mxl anclr conc
FeCo 2 0 0.0 2 26 50
27 50
ZrNb 2 0 0.0 2 40 70
41 30
c------------------------------------------------------------
c natm
2
c------------------------------------------------------------
c atmicx(in the unit of a) atmtyp
0.0a 0.0b 0.0c ZrNb
5/8a 5/8b 5/8c FeCo
c
c------ The following types of inputs and their combination
c are also allowed.
c------ In those cases a, b, b mean primitive unit vectors
c and x, y, z mean conventionnal cell vectors along
c x, y, and z axses. Bare numbers indicate cartesian
c coordinate in the unit of lattice constant a.
c 1/2 1/2 1/2 Fe
c 0a 0b 0c Fe
c 0x 0y 0z Fe
c 1/2a 1/2b 1/2c Fe
c------------------------------------------------------------