[Re:01] Failed to converge with new code cpa2021v02.tgz (October 12, 2025) but works good with old ones

Posted on : April 28, 2026 (Tue) 10:09:12

by root

Try the following input as the first step
(you need a blank before Co, otherwise it is understood as a comment line)

.....
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
.....

Namely, give a magnetic field on the Co site. Run the SCF cycle until some stable solution is attained (no necessary of convergence). As the second step, switch off the field and continue normal scf calculations. You will get a convergence.