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["zhangtingPKU" <zhangting@pku.edu.cn>]

Natalie Holzwarth,您好！

        Thanks! When I use the Norm-conserving psp, such a precision in the 
input file is quite ok.
    Does this mean that the paw method need a more strict precision in the 
representation of input parameters?
    I've already overcome the bug now, thank to everyone! 
  
    regards

                                        Zhang Ting

======= 2006-08-31 18:11:00 您在来信中写道：=======

>Dear Ting,
>     I think that the problem has to do with the expected precision of the
>xprim vectors that are used to deduce the symmetry in the mkeuler
>subroutine.  If you change your rprim data :
>
>rprim  1.0    0.0          0.0        # 0.866025404 -0.500 0.0
>#      -0.5    0.866025404  0.0                       <--old
>       -0.5    0.866025403784438646763723170752  0.0   <--new
>       0.0    0.0          1.0
>
>the program gets past this error.   (Obviously you don't need quite that
>many digits to represent sqrt(3)/2.)      I hope this helps.
>                                      Natalie Holzwarth
>
>
>
>On Thu, 31 Aug 2006, [GB2312] 张^\s wrote:
>
>>  Dear ABINIT users:
>>
>>       I'm trying the PAW method to calculate a simple single point energy
>> task, but the code got interrupted by a bug:
>> -----------------------------------------------------------------------------------------------------------
>>  mkeuler: BUG -
>>   error in rot !
>>   Action : contact ABINIT group.
>>
>>  Delivered    2 WARNINGs and   1 COMMENTs to log file.
>>
>>  leave_new : decision taken to exit ...
>> -----------------------------------------------------------------------------------------------------------
>>
>>    What happened? The examples in Tutorials run quite ok by abinis, but my
>> job fails. In the attachment are the input file, the .files file, and the
>> log.Thanks!
>>
>
>N. A. W. Holzwarth                     email: natalie@wfu.edu
>Department of Physics                  www: http://www.wfu.edu/~natalie
>Wake Forest University                 voice: 336-758-5510
>Winston-Salem, NC 27109-7507            fax: 336-758-6142
>U. S. A.

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　　　　　　　　致
礼！
 
                                 
　　　　　　　　zhangtingPKU
　　　　　　　　zhangting@pku.edu.cn
　　　　　　　　　　2006-09-01