Input for complex crystal structure Gd2Co7

Posted on : August 20, 2020 (Thu) 20:47:44

by Qais Ali

Dear all,
I desire to make AkaiKKR input for Gd2Co7 structure by using permitive vector basis i.e. something like (0.5a 0.5b 0.5c). At the moment, I have it in Cartesian coordinates. Can anyone suggest a quick and correct way to specify atomic positions for 18 atoms for a Rhombohedral (Gd2Co7) structure in this case. Please see my existing input below. Thanks in advance!

c---------------------Gd2Co7--------------------------------
go data/Gd2Co7
c------------------------------------------------------------
c brvtyp
rhb
c------------------------------------------------------------
c a c/a b/a alpha beta gamma

9.4864, 7.321,,,,,
c------------------------------------------------------------
c edelt ewidth reltyp sdftyp magtyp record

0.001 1.2 sra mjwasa mag init
c------------------------------------------------------------
c outtyp bzqlty maxitr pmix

update 0 1000 0.015
c------------------------------------------------------------
c ntyp
5
c------------------------------------------------------------
c type ncmp rmt field mxl anclr conc

Gd_6c 1 0 0.0 3
64 100

Co_6c 1 0 0.0 2

27 100

Co_9e 1 0 0.0 2

27 100
Co_18h 1 0 0.0 2

27 100
Co_3b 1 0 0.0 2

27 100
c------------------------------------------------------------
c natm
18
c------------------------------------------------------------
-2.0250838e-17 0.0000000e+00 3.7717955e+00 Gd_6c
-4.13550305e-16 0.00000000e+00 6.48063045e+01 Gd_6c
-9.42238139e-17 0.00000000e+00 1.02181369e+01 Gd_6c
-2.84066178e-16 0.00000000e+00 5.83599631e+01 Gd_6c
-2.373 -1.37005219 30.47153577 Co_18h
-9.19722002e-16 -2.74010438e+00 3.81065642e+01 Co_18h
-2.373 1.37005219 38.10656423 Co_18h
2.373 -1.37005219 30.47153577 Co_18h
-6.79813317e-16 2.74010438e+00 3.04715358e+01 Co_18h
2.373 1.37005219 38.10656423 Co_18h
-1.60897814e-16 0.00000000e+00 1.90647118e+01 Co_6c
-5.50459086e-16 0.00000000e+00 4.95133882e+01 Co_6c
-3.12421792e-16 0.00000000e+00 2.66083028e+01 Co_6c
-3.98935107e-16 0.00000000e+00 4.19697972e+01 Co_6c
-2.373 -1.37005219 22.85936667 Co_9e
2.373 -1.37005219 22.85936667 Co_9e
-5.26911847e-16 2.74010438e+00 2.28593667e+01 Co_9e
-2.44656147e-16 0.00000000e+00 3.42890500e+01 Co_3b
c------------------------------------------------------------