[Re:01] strange relativistic (sra, srals) DOS

Posted on : December 15, 2021 (Wed) 23:47:02

by Hitoshi GOMI

Hello Rafal Topolnicki,

If we use ewidth=0.8, the nrl calculation succeeds, but the sra(ls) calculation fails due to the core electron state near the bottom of ewidth.
I have successfully completed all nrl, sra and srals calculations with ewidth=0.6 (go) and ewidth=0.8 (dos and spc).

Please try the following inputs.

Hitoshi GOMI

c----------Ta33 Nb33 Mo11 Hf11 W11----------------------------
c---- Ta 73 Nb 41 Mo 42 Hf 72 W 74
c----
go data/bccTaNbMoHfW_srals
c------------------------------------------------------------
c brvtyp a c/a b/a alpha beta gamma
bcc 6.1767 , , , , , ,
c------------------------------------------------------------
c edelt ewidth reltyp sdftyp magtyp record
0.001 0.6 srals pbeasa nmag 2nd
c------------------------------------------------------------
c outtyp bzqlty maxitr pmix
update 9 200 0.023
c------------------------------------------------------------
c ntyp
1
c------------------------------------------------------------
c type ncmp rmt field mxl anclr conc
X 5 0 0.0 3
73 0.335
41 0.335
42 0.11
72 0.11
74 0.11
c------------------------------------------------------------
c natm
1
c------------------------------------------------------------
c atmicx atmtyp
0a 0b 0c X
c------------------------------------------------------------




c----------Ta33 Nb33 Mo11 Hf11 W11----------------------------
c---- Ta 73 Nb 41 Mo 42 Hf 72 W 74
c----
dos data/bccTaNbMoHfW_srals
c------------------------------------------------------------
c brvtyp a c/a b/a alpha beta gamma
bcc 6.1767 , , , , , ,
c------------------------------------------------------------
c edelt ewidth reltyp sdftyp magtyp record
0.001 0.8 srals pbeasa nmag 2nd
c------------------------------------------------------------
c outtyp bzqlty maxitr pmix
update 9 200 0.023
c------------------------------------------------------------
c ntyp
1
c------------------------------------------------------------
c type ncmp rmt field mxl anclr conc
X 5 0 0.0 3
73 0.335
41 0.335
42 0.11
72 0.11
74 0.11
c------------------------------------------------------------
c natm
1
c------------------------------------------------------------
c atmicx atmtyp
0a 0b 0c X
c------------------------------------------------------------




c----------Ta33 Nb33 Mo11 Hf11 W11----------------------------
c---- Ta 73 Nb 41 Mo 42 Hf 72 W 74
c----
spc data/bccTaNbMoHfW_srals
c------------------------------------------------------------
c brvtyp a c/a b/a alpha beta gamma
bcc 6.1767 , , , , , ,
c------------------------------------------------------------
c edelt ewidth reltyp sdftyp magtyp record
0.001 0.8 srals pbeasa nmag 2nd
c------------------------------------------------------------
c outtyp bzqlty maxitr pmix
update 9 200 0.023
c------------------------------------------------------------
c ntyp
1
c------------------------------------------------------------
c type ncmp rmt field mxl anclr conc
X 5 0 0.0 3
73 0.335
41 0.335
42 0.11
72 0.11
74 0.11
c------------------------------------------------------------
c natm
1
c------------------------------------------------------------
c atmicx atmtyp
0a 0b 0c X
c------------------------------------------------------------
c--P->Gamma->H->P->N->H->Gamma->N
500
1/2 1/2 1/2
0 0 0
0 1 0
1/2 1/2 1/2
1/2 1/2 0
0 1 0
0 0 0
1/2 1/2 0
c------------------------------------------------------------