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- From: Pwscf Abinitio <pwscf.abinitio@gmail.com>
- To: forum@abinit.org
- Subject: [abinit-forum] A question about chkorthsy
- Date: Sun, 24 Jan 2010 17:35:11 -0600
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Hello,
I was trying to do a simulation with a R-3c structure.
But every time, I got this error form ABINIT output:
-------------------------------------
chkorthsy: ERROR -
The symmetry operation number 2 does not preserve
vector lengths and angles.
The value of the residual is 8.4930E+04.
Action : modify rprim, acell and/or symrel so that
vector lengths and angles are preserved.
Beware, the tolerance on symmetry operations is very small.
-----------------------------------------
I don't understand how a symmetry operation can change the
length/angle of rprim, and gives this error. Any hint is welcome.
Thanks in advance!
My input regarding the strucure is given as
-------------------------------------------------------
spgroup 167
acell 3*10.69145431540598
angdeg 3*60
npsp 4
ntypat 3
znucl 82 8 22
natom 10
typat 1 1 6*2 3 3
xcart
0.000000000000000 0.000000000000000 6.547152052610356
-6.172714151813608 0.000000000000000 10.911920087683924
1.43505812266923 2.73243630933295 2.18238401753679
-3.083888319439942 -0.123421364527719 2.182384017536785
1.64883019677072 -2.60901494480523 2.18238401753679
-4.52388395504289 2.60901494480523 6.54715205261036
-9.256602471253551 0.123421364527721 6.547152052610356
-4.73765602914438 -2.73243630933295 6.54715205261036
0 0 0
-6.172714151813608 0.000000000000000 4.364768035073570
----------------------------------------------------
D. Wang
- [abinit-forum] A question about chkorthsy, Pwscf Abinitio, 01/25/2010
- Re: [abinit-forum] A question about chkorthsy, Takeshi NISHIMATSU, 01/25/2010
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