Hello,
I am trying to run some basic calculations for uranium. So far I have checked the geometries by hand, and the results are consistent with those calculated by abinit, however my output file has several warnings (well it is the same message 8 times).
chkinp: WARNING 
Chksymbreak=1 . Found potentially symmetrybreaking value of tnons,
which is neither a rational fraction in 1/8th nor in 1/12th :
for the symmetry number 2
symrel is 1 0 0 0 1 0 0 0 1
tnons is 2.048000E01 2.048000E01 5.000000E01
Please, read the description of the input variable chksymbreak,
then, if you feel confident, you might switch it to zero, or consult with the forum.
Could you give me a hand with this?
Thank you,
Manuel Umanzor
Checking input parameters for consistency [SOLVED]
Moderator: amadon
Re: Checking input parameters for consistency
Dear Manuel,
How did you define your cell (I mean what are the rprim, acell, etc) and what is the space group you want to run on?
Best wishes,
Eric
How did you define your cell (I mean what are the rprim, acell, etc) and what is the space group you want to run on?
Best wishes,
Eric
Re: Checking input parameters for consistency
Hello Eric,
These are the input parameters I'm working with:
acell 1 1 1
rprim a/2 b/2 0
a/2 b/2 0
0 0 c
a= 5.392522081, b= 11.09231361, c= 9.364537136 (in Bohr)
xred 0.2048 0.2048 0.5
1 1 0
I am working with alpha uranium, and the output file yields Space group #63, which is consistent
Thank you in advance, I appreciate your support.
Sincerely,
Manuel
These are the input parameters I'm working with:
acell 1 1 1
rprim a/2 b/2 0
a/2 b/2 0
0 0 c
a= 5.392522081, b= 11.09231361, c= 9.364537136 (in Bohr)
xred 0.2048 0.2048 0.5
1 1 0
I am working with alpha uranium, and the output file yields Space group #63, which is consistent
Thank you in advance, I appreciate your support.
Sincerely,
Manuel
Re: Checking input parameters for consistency
Hi Manuel,
If you run ground state calculations, you can put chksymbreak=0 this should not affect the calculations.
Let us know if you encounter problems.
All the best,
Eric
If you run ground state calculations, you can put chksymbreak=0 this should not affect the calculations.
Let us know if you encounter problems.
All the best,
Eric
Re: Checking input parameters for consistency [SOLVED]
Thanks Eric,
It worked!
It worked!

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 Joined: Thu Jan 26, 2017 10:01 am