Problem in go

Posted on : May 01, 2018 (Tue) 18:30:16

by ali

Hello everyone,
i have this problem when i run my code in go.
***wrn in mkemap...type not appears
type= 2
***wrn in mkemap...type not appears
type= 3
***wrn in mkemap...type not appears
type= 4
***err in potenv...type not found
i use this input for my system K
#---------------------------------- 0 ----------------------------------
# now # can be used as comment lines as well
#--------------------------------------------
go K trc 12.577514065485,1.0,1.0,90.0,90.0,90.0,
0.001 1.2 sra mjw mag 2nd
update l 100 0.020
4
#--------------------------------------------
# name of type, number of components, rtr,
# field, lmax, atomic number, concentration
#--------------------------------------------
K 1 0 0.0 0 19 100
K 1 0 0.0 0 19 100
K 1 0 0.0 0 19 100
K 1 0 0.0 0 19 100
4
0.00000000 0.00000000 0.00000000 K
0.00000000 0.50000000 0.50000000 K
0.50000000 0.00000000 0.50000000 K
0.50000000 0.50000000 0.00000000 K
plus when i want to dilute my system how can i use this?
Thanks

[Re:05] Problem in go

Posted on : May 04, 2018 (Fri) 01:15:18

by Hitoshi GOMI

Hello ali,

The message itself means that the bottom of the energy range is close to the core state. Generally speaking, changing the ewidth may solve the problem.

BUT, in your specific case, the lattice parameter seems to unrealistically large.

Also, I cannot understand why you use trc lattice instead of fcc.

Hitoshi GOMI

[Re:04] Problem in go

Posted on : May 03, 2018 (Thu) 20:06:55

by ali

Hello,
I have this error when I use the new Input
***msg in cstate...corelevel near ebtm found for nclr= 19
#---------------------------------- 0 ----------------------------------
# now # can be used as comment lines as well
#--------------------------------------------
go K trc 12.577514065485,1.0,1.0,90.0,90.0,90.0,
0.001 1.2 sra mjw mag 2nd
update l 100 0.020
4
#--------------------------------------------
# name of type, number of components, rtr,
# field, lmax, atomic number, concentration
#--------------------------------------------
K1 1 0 0.0 0 19 100
K2 1 0 0.0 0 19 100
K3 1 0 0.0 0 19 100
K4 1 0 0.0 0 19 100
4
0.00000000 0.00000000 0.00000000 K1
0.00000000 0.50000000 0.50000000 K2
0.50000000 0.00000000 0.50000000 K3
0.50000000 0.50000000 0.00000000 K4
thanks

[Re:03] Problem in go

Posted on : May 03, 2018 (Thu) 13:37:52

by Hitoshi GOMI

Hello ali,

You can refer the CPA sample of in/nife, which is fcc Ni diluted by Fe, namely Ni0.9Fe0.1.

Hitoshi GOMI

[Re:02] Problem in go

Posted on : May 02, 2018 (Wed) 19:49:08

by ali

Thanks, Mr. Hitoshi GOMI
''diluted'' I mean, I give for the system properties magnetic, I introduce for example Mn in the system with some concentration, so my system is KxMn1-x.
Ali

[Re:01] Problem in go

Posted on : May 01, 2018 (Tue) 23:46:09

by Hitoshi GOMI

Hello ali,

Same name cannot be used for different type.

K1 1 0 0.0 0 19 100
K2 1 0 0.0 0 19 100
K3 1 0 0.0 0 19 100
K4 1 0 0.0 0 19 100
4
0.00000000 0.00000000 0.00000000 K1
0.00000000 0.50000000 0.50000000 K2
0.50000000 0.00000000 0.50000000 K3
0.50000000 0.50000000 0.00000000 K4

>plus when i want to dilute my system how can i use this?
What "dilute" means?

Hitoshi GOMI