I've got un errer of msizmx

Posted on : July 05, 2015 (Sun) 09:52:43

by Ayoub

Hi, I'm ayoub
I'm here because i have a probleme in executing KKR code, Plz be nice and help me.

My compound is HoRu2Si2,
So, My input from Xband is folow:
go data/HoRu2Si2 bct 7.852189427743,2.290575664228,1.0,90.0,90.0,90.0,
0.001 1.2 srals vwn mag 2nd
update 5 520 0.020
3
#--------------------------------------------
# name of type, number of components, rtr,
# field, lmax, atomic number, concentration
#--------------------------------------------
Ho 1 0 0.0 3 67 100
Ru 1 0 0.0 2 44 100
Si 1 0 0.0 2 14 100
5
0.00000000 0.00000000 0.00000000 Ho
0.00000000 0.50000000 0.57264392 Ru
0.50000000 0.00000000 0.57264392 Ru
0.00000000 0.00000000 0.84522242 Si
0.50000000 0.50000000 0.30006541 Si

And from specx file:
parameter
& (natmmx=5, ncmpmx=3, msizmx=50, mxlmx=4, nk1x=550, nk3x=25,
& msex=201, ngmx=15, nrpmx=650, ngpmx=650, npmx=350, msr=400)

when excuting the program, i got the :
***err in specx...msizmx too small

Can some one explain to me how to fix it?
Thanks

I don't understand

[Re:01] I've got un errer of msizmx

Posted on : July 05, 2015 (Sun) 11:58:32

by Hitoshi

Hello Ayoub,

As the program said, msizmx is too small for your calculation.
Please refer to the Table 2 in the manual.
ttp://kkr.phys.sci.osaka-u.ac.jp/pdf/akaikkr.pdf

There are 5 atoms in your input file: Ho (i=1), Ru (i=2), Ru (i=3), Si (i=4) and Si (i=5).
lmax=3 for Ho, lmax=2 for Ru and Si.

Therefore, the sigma should be expanded as follows
(3+1)^2 + (2+1)^2 + (2+1)^2 + (2+1)^2 + (2+1)^2 = 52

This means that the msizmx must be higher then 52.

Hitoshi

[Re:02] I've got un errer of msizmx

Posted on : July 05, 2015 (Sun) 23:12:02

by Ayoub

Hi Hitoshi
Oh, thank you, It's been solved
I put 54, i hope it's fine for the program
Thank you sir
ayoub