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[abinit-forum] error in Berry phase with PAW

From: "Jess Kondor" <kondor.jess@gmail.com>
To: forum@abinit.org
Subject: [abinit-forum] error in Berry phase with PAW
Date: Wed, 2 Jul 2008 14:47:07 -0500
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Dear all,

I use 5.5.4 version to compute electric polarization using Berry Phase and PAW pseudopotentials. I encountered the following error:

.....

Computing the polarization (Berry phase) for reciprocal vector:
0.10000 0.00000 0.00000 (in reduced coordinates)
0.01106 0.00000 0.00389 (in cartesian coordinates - atomic units)
Number of strings:   100
Number of k points in string:   10

Computing the ddk (Berry phase) for reciprocal vector:
0.10000 0.00000 0.00000 (in reduced coordinates)
0.01106 0.00000 0.00389 (in cartesian coordinates - atomic units)
-P-0000
-P-0000 berryphase_new : BUG -
-P-0000   For k-point #    1,
-P-0000   the determinant of the overlap matrix is found to be 0.
-P-0000
-P-0000 leave_new : decision taken to exit ...
-P-0000 leave_new : synchronization done...
-P-0000 leave_new : exiting...

How to solve this problem?

Best wishes,
    jess

[abinit-forum] error in Berry phase with PAW, Jess Kondor, 07/02/2008
- [abinit-forum] Problem generating In-PAW, Pio Bättig, 07/04/2008
  - Re: [abinit-forum] Problem generating In-PAW, TORRENT Marc, 07/04/2008
- Re: [abinit-forum] error in Berry phase with PAW, Bernard Amadon, 07/04/2008