Checking input parameters for consistency  [SOLVED]

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Checking input parameters for consistency

Postby umanzorme » Mon Nov 21, 2016 5:46 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
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Re: Checking input parameters for consistency

Postby ebousquet » Mon Nov 28, 2016 12:50 pm

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
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Location: University of Liege, Belgium

Re: Checking input parameters for consistency

Postby umanzorme » Mon Nov 28, 2016 4:52 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
umanzorme
 
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Re: Checking input parameters for consistency

Postby ebousquet » Wed Nov 30, 2016 10:51 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
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Posts: 303
Joined: Tue Apr 19, 2011 11:13 am
Location: University of Liege, Belgium

Re: Checking input parameters for consistency  [SOLVED]

Postby umanzorme » Thu Dec 01, 2016 8:05 pm

Thanks Eric,

It worked!
umanzorme
 
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Re: Checking input parameters for consistency

Postby Holmes2499 » Mon Feb 06, 2017 8:19 am

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