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[abinit-forum] inwffil: ERROR in phonon band structure calculation


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  • From: <watermall@126.com>
  • To: forum@abinit.org
  • Subject: [abinit-forum] inwffil: ERROR in phonon band structure calculation
  • Date: Wed, 17 Dec 2008 04:22:55 +0100 (CET)

Dear abinit users,
I have studied RF1 and 2 tutorials, and I try to calculate CaLi2 band
structure. However,there are some errors following in my calculation.
==================================================================
-P-0000 hdr_check: WARNING -
-P-0000 Restart of self-consistent calculation need translated
wavefunctions.
-P-0000 Indeed, critical differences between current calculation and
-P-0000 restart file have been detected in:
-P-0000 * the number, position, or weight of k-points
-P-0000 * the format of wavefunctions (istwfk)
-P-0000
================================================================================
-P-0000
-P-0000 inwffil: ERROR
-P-0000 The file pbando_DS1_WFK cannot be used to start the
-P-0000 present calculation. It was asked that the wavefunctions be
accurate,
but
-P-0000 at least one of the k points could not be generated from a
symmetrical one.
-P-0000 dksqmax= 1.132759E-11
-P-0000 Action: check your wf file and k point input variables
-P-0000 (e.g. kptopt or shiftk might be wrong in the present dataset or
the
preparatory one.
==================================================================

I have searched forum mailing lists, some other users have met this problem,
and some responses to solve this problem. But I try to change the kpoint set,
and the problem is still. Any suggestion is appreciated. Thank you in advance.

Cheng YC
Nanjing University



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