Failed to converge with new code cpa2021v02.tgz (October 12, 2025) but works good with old ones

Posted on : April 28, 2026 (Tue) 08:20:21

by Jerry Lee

Dear All,

I found the following input can converged with the old version cpa2002v010.tgz (22Feb2022), but failed to converge with the latest version cpa2021v02.tgz (October 12, 2025). What is wrong with the new code?

Thanks
Jerry

c----------------------Co3Sn2S2----------------------------------
c***********************************************
c *** Self-consistent calculation ***
go data/Co3Sn2S2_pot
c------------------------------------------------------------
c brvtyp a c/a b/a alpha beta gamma
rhb 10.1686 1.0 1.0 60.128 60.128 60.128
c------------------------------------------------------------
c edelt ewdth reltyp sdftyp magtyp record
0.0001 2.4 srals pbeasa mag 2nd
c------------------------------------------------------------
c outtyp bzqlty maxitr pmix
update 8 300 0.025
c------------------------------------------------------------
c ntyp
4
c------------------------------------------------------------
c type ncmp rmt field mxl anclr conc
Co 1 1 0.0 2 27 100
S 1 1 0.0 2 16 100
Sn1 1 1 0.0 2 50 100
Sn2 1 1 0.0 2 50 100
c------------------------------------------------------------
c natm
7
c------------------------------------------------------------
c atmicx atmtyp
1/2a 0 0 Co
0 1/2b 0 Co
0 0 1/2c Co
0.2805a 0.2805b 0.2805c S
0.7195a 0.7195b 0.7195c S
1/2a 1/2b 1/2c Sn1
0 0 0 Sn2
c------------------------------------------------------------