[Re:02] Failed to converge with new code cpa2021v02.tgz (October 12, 2025) but works good with old ones

Posted on : April 28, 2026 (Tue) 23:08:22

by Jerry Lee

Thanks you for your suggestion! But it still cannot converge with the new code cpa2021v02.tgz (October 12, 2025). Anyway I will switch back to the old version cpa2002v010.tgz (22Feb2022)

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 init
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 0.02 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------------------------------------------------------------
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------------------------------------------------------------