[Re:05] How to increase the maximum number of atoms ?

Posted on : November 20, 2016 (Sun) 13:33:37

by Administrator

It seems that you are taking a half of the normal lattice constant and twice as large primitive unit cell vectors as normal ones. It may work, but the atomic positions in your input seem completely different from normal YbB12 that has the UB12 structure. Also, you have to increase the number of atoms from 7 to 13 in the input. Also bzqlty=7 is too large. I would take bzqlty=1 for starting and then after some convergence switch to bxqlty=2. [mix=0.02 is till fine for this system.
Another a bit subtle point is that, if non-magnetic calculation is intended (as is shown in the input), spin-orbit coupling is not very much meaningful. The reason in in this KKR-code only the spin diagonal parts are taken into account and thus not making much sense for non-magnetic cases. Also using the open core configuration might be safe, i.e. taking only up to d states for valence.
Standard input file for your system will be seen in the bottom.
Concerning the parameters for specx.f, I will suggest the following:

parameter
& (natmmx=13, ncmpmx=2, msizmx=124, mxlmx=4, nk1x=64, nk3x=0,
& msex=201, ngmx=15, nrpmx=650, ngpmx=650, npmx=350, msr=400)

If you would like to plot the dispersion curves, "nk1x=0, nk3x=300" is recommended.

The standard input for this system is the following:

c------------------------------------------------------------
go data/ybb12
c brvtyp a c/a b/a alpha beta gamma
fcc 14.122, , , , , ,
c------------------------------------------------------------
c edelt ewidth reltyp sdftyp magtyp record
0.001 2.0 sra mjw nmag 2nd
c------------------------------------------------------------
c outtyp bzqlty maxitr pmix
update 1 200 0.02
c------------------------------------------------------------
c ntyp
2
c------------------------------------------------------------
c type ncmp rmt field mxl anclr conc
B 1 1.0 0.0 2
5 100
Yb 1 1.8 0.0 3
70 100
c------------------------------------------------------------
c natm
13
c------------------------------------------------------------
c atmicx(in the unit of a) atmtyp
1/2 0.1707 0.1707 B
1/2 -0.1707 0.1707 B
1/2 0.1707 -0.1707 B
1/2 -0.1707 -0.1707 B
0.1707 1/2 0.1707 B
-0.1707 1/2 0.1707 B
0.1707 1/2 -0.1707 B
-0.1707 1/2 -0.1707 B
0.1707 0.1707 1/2 B
-0.1707 0.1707 1/2 B
0.1707 -0.1707 1/2 B
-0.1707 -0.1707 1/2 B
0 0 0 Yb