Checking input parameters for consistency  [SOLVED]

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umanzorme
Posts: 6
Joined: Fri Nov 18, 2016 9:43 pm

Checking input parameters for consistency

Post by umanzorme » Mon Nov 21, 2016 4:46 pm

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 symmetry-breaking 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 2.048000E-01 2.048000E-01 5.000000E-01
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

ebousquet
Posts: 372
Joined: Tue Apr 19, 2011 11:13 am
Location: University of Liege, Belgium

Re: Checking input parameters for consistency

Post by ebousquet » Mon Nov 28, 2016 11:50 am

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

umanzorme
Posts: 6
Joined: Fri Nov 18, 2016 9:43 pm

Re: Checking input parameters for consistency

Post by umanzorme » Mon Nov 28, 2016 3:52 pm

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

ebousquet
Posts: 372
Joined: Tue Apr 19, 2011 11:13 am
Location: University of Liege, Belgium

Re: Checking input parameters for consistency

Post by ebousquet » Wed Nov 30, 2016 9:51 am

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

umanzorme
Posts: 6
Joined: Fri Nov 18, 2016 9:43 pm

Re: Checking input parameters for consistency  [SOLVED]

Post by umanzorme » Thu Dec 01, 2016 7:05 pm

Thanks Eric,

It worked!

Holmes2499
Posts: 2
Joined: Thu Jan 26, 2017 10:01 am

Re: Checking input parameters for consistency

Post by Holmes2499 » Mon Feb 06, 2017 7:19 am


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