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[abinit-forum] A question about chkorthsy


Chronological Thread 
  • 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



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