strange relativistic (sra, srals) DOS

Posted on : December 15, 2021 (Wed) 21:03:49

by Rafal Topolnicki

Dear AkaiKKR Administrator,

I try to compute the electronic structure of (TaNb)0,67(MoHfW)0,33 alloy.
For nrl I have a reasonable DOS and band-structure (see file below). However once the relativistic effects are included (sra, srals) there is a strong spike in total DOS around Fermi level and the bandplot gets totally distorted. Only total DOS is affected (black line in figures) - when I sum up (gray line) the contributions from different species (weighted according to sample composition) the result seems to be correct - however such sum cannot be done in case of band structure so this is not really a solution.
I attach my input file.

Is there a way to fix that? What I’m I doing wrong? Any help would be very much appreciated.

This is what I tried so far and didn’t help:
older version of the code
Code compiled with ifort and gfortran
Different lattice constant
Different XC functionals (with and without ASA mode)
Both larger and smaller value of ewidth and edelt
Different values of pmix and bzqlty
Tried magnetic calculations (system is nonmagnetic)
mxl=4
in specx.f i’ve changed the tolerance to tol/1d-7/ and increased msex and mse0 to 501 and 75 respectively.

Attachments (figures, input, output, spc file, potential)
http://www.ifd.uni.wroc.pl/~topolnicki/akaikkr/


Inputfile:
======================
c----------Ta33 Nb33 Mo11 Hf11 W11----------------------------
c---- Ta 73 Nb 41 Mo 42 Hf 72 W 74
c----
go alloy_potential
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 sra pbeasa nmag init
c------------------------------------------------------------
c outtyp bzqlty maxitr pmix
update 30 1000 0.005
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 alloy_potential
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 sra pbeasa nmag 2nd
c------------------------------------------------------------
c outtyp bzqlty maxitr pmix
quit 30 1000 0.005
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 alloy_potential
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 sra pbeasa nmag 2nd
c------------------------------------------------------------
c outtyp bzqlty maxitr pmix
quit 30 1000 0.005
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
c--inne oznaczenie wspolrzednych punktow - zobaczyc przyklady w AkaiKKR
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
======================



Best regards,
Rafal Topolnicki