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[abinit-forum] BUG in optic calculation

From: 张�s <zhangting1980323@gmail.com>
To: forum@abinit.org
Subject: [abinit-forum] BUG in optic calculation
Date: Mon, 22 Feb 2010 12:03:20 +0800
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Dear all:

     In optic calculation with PAW method, I got such error message from abinit 5.8.4p:

======================================================================
****** TOTAL Dij    in Ha (atom     20) *****
   0.49342   0.84764   0.00000   0.00014   0.00030   0.00000   0.00016   0.00034
   0.84764   1.45455   0.00000   0.00022   0.00046   0.00000   0.00026   0.00054
   0.00000   0.00000 -0.23142   0.00000   0.00000 -0.19192   0.00000   0.00000
   0.00014   0.00022   0.00000 -0.23262   0.00086   0.00000 -0.19301   0.00078
   0.00030   0.00046   0.00000   0.00086 -0.22767   0.00000   0.00078 -0.18852
   0.00000   0.00000 -0.19192   0.00000   0.00000 -0.15527   0.00000   0.00000
   0.00016   0.00026   0.00000 -0.19301   0.00078   0.00000 -0.15626   0.00070
   0.00034   0.00054   0.00000   0.00078 -0.18852   0.00000   0.00070 -0.15219

ITER STEP NUMBER     1
vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 2 0 1
-P-0000 cgwf: converged with tan2th=             NaN
-P-0000 cgwf: converged with tan2th=             NaN
-P-0000 cgwf: converged with tan2th=             NaN
-P-0000 cgwf: converged with tan2th=             NaN
-P-0000 cgwf: converged with tan2th=             NaN
-P-0000 cgwf: converged with tan2th=             NaN
-P-0000 cgwf: converged with tan2th=             NaN
-P-0000 cgwf: converged with tan2th=             NaN
-P-0000 cgwf: converged with tan2th=             NaN
-P-0000 cgwf: converged with tan2th=             NaN
-P-0000 cgwf: converged with tan2th=             NaN
-P-0000 cgwf: converged with tan2th=             NaN
-P-0000 fxphas : BUG -
-P-0000   The eigenvector number   1 has zero norm.
-P-0000
-P-0000 leave_new : decision taken to exit ...
-P-0000 leave_new : synchronization done...
-P-0000 leave_new : exiting...

====================================================================

While my calculation input file is attached, could someone tell me what's wrong with my input file? Thanks!

Regards

                                                                                             Zhang Ting

Attachment: optic.in
Description: Binary data

[abinit-forum] BUG in optic calculation, 张�s, 02/22/2010
- Re: [abinit-forum] BUG in optic calculation, Josef Zwanziger, 02/22/2010
  - Re: [abinit-forum] BUG in optic calculation, Tonatiuh Rangel, 02/22/2010