How i remove the fluctuations in DOS graph

Posted on : March 12, 2018 (Mon) 02:43:43

by fati

Dear KKR Administrator,

I noticed the existence of a lot of fluctuations when i draw the graph and the Lack of vacant sites.
This the input:
# now # can be used as comment lines as well
#--------------------------------------------
dos data/CoMnTiSi fcc 10.828129914557,1.0,1.0,90.0,90.0,90.0,
0.001 1.8 sra vwn mag 2nd
update 5 150 0.020
4
#--------------------------------------------
# name of type, number of components, rtr,
# field, lmax, atomic number, concentration
#--------------------------------------------
CoMn 2 0 0.0 2 27 96
25 4
MnCo 2 0 0.0 2 25 96
27 4
Ti 1 0 0.0 2 22 100
Si 1 0 0.0 2 14 100
4
0 0 0 CoMn
1/2 1/2 1/2 MnCo
1/4 1/4 1/4 Ti
3/4 3/4 3/4 Si

I want also your help to repeat the graphs of an article.
This the link of this article:
https://www.nature.com/articles/srep42034

[Re:08] How i remove the fluctuations in DOS graph

Posted on : March 27, 2018 (Tue) 00:11:23

by fati

Dear Administrator,

when i put bzqlty=200 i got this problem :
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

Backtrace for this error:
#0 0x7F37EB3A6E08
#1 0x7F37EB3A5F90
#2 0x7F37EAAD74AF
#3 0x421D79 in clrari_
#4 0x41658D in bzmesh_
#5 0x407BF8 in spmain_
#6 0x402423 in MAIN__ at specx.f:?
Erreur de segmentation (core dumped)
can you please tell me what is mean and how can i fixed?

[Re:07] How i remove the fluctuations in DOS graph

Posted on : March 20, 2018 (Tue) 20:55:12

by fati

Dear Administrator,

Thank you for your help.

[Re:06] How i remove the fluctuations in DOS graph

Posted on : March 20, 2018 (Tue) 09:11:46

by Administrator

Dear Fati,

you may increase the value of parameter "nk1x" which appears in the beginning of source/specx.f. However, the best way is to use the newest version of package cpa2002v010 that can be down loaded. Then, you will never have this kind of problem again.

KKR administrators

[Re:05] How i remove the fluctuations in DOS graph

Posted on : March 20, 2018 (Tue) 07:15:49

by fati

dear GOMI,

When i increase the bzqlty ,i fall in this error:
err in bzmesh...too many k-point
can you please tell me what this error means and how can i fixed?

[Re:04] How i remove the fluctuations in DOS graph

Posted on : March 15, 2018 (Thu) 02:53:00

by fati

Dr. GOMI,

Thank you for the answer.

[Re:03] How i remove the fluctuations in DOS graph

Posted on : March 14, 2018 (Wed) 16:10:22

by Hitoshi GOMI

Hi fati,

Inserting vacant sites sometimes improve the calculation results, but not always. It may depends on the system.
You need try-and-error to find the best calculation settings.

Hitoshi GOMI

[Re:02] How i remove the fluctuations in DOS graph

Posted on : March 14, 2018 (Wed) 04:20:35

by fati

Thank you for replay, but what about vacant sites? because they not exist in my input, are they necessary or not?

[Re:01] How i remove the fluctuations in DOS graph

Posted on : March 13, 2018 (Tue) 14:25:10

by Hitoshi GOMI

Hello fati,

Fluctuations cannot be completely remove. But increasing the bzqlty may prevent.

Hitoshi