CPA not converging when srals is used?

Posted on : September 03, 2025 (Wed) 18:29:13

by 今田真

It seems as if CPA is not converging when srals option is used.
The nife sample input converges.
However, when changing the reltyp value from nrl to srals, "*" appears in the output file as below.
**itr=100 neu= 0.4773 moment= -1.5381 te= -2789.30323012 err= 0.666
I would very much appreciate your help.

[Re:03] CPA not converging when srals is used?

Posted on : September 30, 2025 (Tue) 05:41:55

by Jerry Lee

GNU nano 6.2 in/FeNi_scf.in
c----------------------- input data -------------------------
c go file
go data/FeNi.pot
c -----------------------------------------------------------
c brvtyp a c/a b/a alpha beta gamma
fcc 6.55 , , , , , ,
c -----------------------------------------------------------
c edelt ewidth reltyp sdftyp magtyp record
0.001 2.4 srals pbeasa mag 2nd
c -----------------------------------------------------------
c outtyp bzqlty maxitr pmix
update 8 800 0.03
c -----------------------------------------------------------
c ntyp
1
c -----------------------------------------------------------
c type ncmp rmt field l_max anclr conc
FeNi 2 0 0 2
26 50
28 50
c -----------------------------------------------------------
c natm
1
c -----------------------------------------------------------
c atmicx atmtyp
0 0 0 FeNi
c -----------------------------------------------------------

[Re:02] CPA not converging when srals is used?

Posted on : September 29, 2025 (Mon) 19:31:31

by 今田真

Thank you very much for your help.
Followings is the input file
c--------------------NiFe------------------------------------
go data/nifeLS
c------------------------------------------------------------
c brvtyp a c/a b/a alpha beta gamma
fcc 6.55 , , , , , ,
c------------------------------------------------------------
c edelt ewidth reltyp sdftyp magtyp record
0.001 1.0 srals mjw mag 2nd
c------------------------------------------------------------
c outtyp bzqlty maxitr pmix
update 8 100 0.03tch
c------------------------------------------------------------
c ntyp
1
c------------------------------------------------------------
c type ncmp rmt field mxl anclr conc
NiFe 2 1 0.0 2
28 50
26 50
c------------------------------------------------------------
c natm
1
c------------------------------------------------------------
c atmicx atmtyp
0 0 0 NiFe
c------------------------------------------------------------

[Re:01] CPA not converging when srals is used?

Posted on : September 26, 2025 (Fri) 05:13:10

by Jerry Lee

Please always place your input file here when asking a question. So others can help you. thanks