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[jian sun <jasonsun98@hotmail.com>]

Dear all,
 
Sorry about the stupid question, my colleage pointed out the problem right away. I just overlooked an obvious error in my input file. 

thank you!
 
Best regards,
Jian

 

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From: gonze@pcpm.ucl.ac.be
Date: Wed, 10 Oct 2007 17:55:46 +0200
To: forum@abinit.org
Subject: Re: [abinit-forum] how to input hexagonal lattices

Dear Jian Sun,

Which version do you use ? Might be solved in v5.4.3 .

Or you might try

  rprim 1.0 0.0 0.0

           -0.5    sqrt(0.75) 0.0

           0.0 0.0 1.0

  xred 1/3 2/3 1/4

           2/3 1/3 3/4

Best,

Xavier

On 10 Oct 2007, at 17:36, jian sun wrote:

Dear all,
 
I have some problem when I input a hexagonal lattices, after relaxation, I got a structure like this,
     acell    6.3679697352E+00  6.3679697718E+00  1.0136944671E+01
     rprim    1.0000000000E+00  0.0000000000E+00  0.0000000000E+00
             -4.9999999713E-01  8.6602540544E-01  0.0000000000E+00
              0.0000000000E+00  0.0000000000E+00  1.0000000000E+00
      xred    3.3333333333E-01  6.6666666667E-01  2.5000000000E-01
              6.6666666667E-01  3.3333333333E-01  7.5000000000E-01

but when I input this structure, abinit always stop with a message:
 symbrav : BUG -
  One of the coordinates of rprimd in axes is non-integer,
  or non-half-integer (if centering).
  coord=  5.000000E-01 -5.000000E-01  0.000000E+00
         -5.551115E-17  1.000000E+00  0.000000E+00
          0.000000E+00  0.000000E+00  1.000000E+00
  Action : contact ABINIT group.

I tried to replace rprim with     angdeg   90.0  90.0  120.0, I got the same error too.
 
I replace -4.9999999713E-01  with -0.5 manually, it didn't work yet.

any suggestion? Thank you very much!
 
Best regards,
-- 
 Jian Sun 
 Steacie Institute for Molecular Sciences (SIMS) 
 National Research Council of Canada (NRC) 
 100 Sussex Drive, Ottawa, ON, K1A 0R6 

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