The ABINIT Users Mailing List ( CLOSED )

[Johann Bouchet <bouchet@pcpm.ucl.ac.be>]

Dear Wu,

you have to define explicitly the symmorphic operations in your input
file, using nsym and sym. You can find them in your output, just keep
the symrel with tnons equal to 0 0 0.

Regards,

Johann

>Dear Dr Fabien,
>
>You are right the program stopped for non-symmorphyic operations.
>So how to deal with this problem then?
>
>Thanks
>
>Rongqin 
>
>-----Original Message-----
>From: Fabien Bruneval [mailto:fabien.bruneval@polytechnique.fr] 
>Sent: 2004年4月8日 0:28
>To: forum@abinit.org
>Subject: Re: [abinit-forum]
>
>Dear Rongqin,
>If you look carefully at your log file, you could notice that there is
>an explicit ERROR message:
>- outkss - ERROR:
>Non-symmorphic operations still remain in the symmetries list
>Program does not stop but _KSS file will not be created...
>
>That means that you have not created any kssfile at all, or maybe just
>an almost empty one...
>Please check also your input file. You set natom to 2 and then you
>defined 4 atoms ! What is right ?
>Regards
>
>Fabien Bruneval
>
>
>
>Wu Rongqin wrote:
>
>  
>
>>-----Original Message-----
>>From: Fabien Bruneval [mailto:fabien.bruneval@polytechnique.fr] 
>>Sent: 2004年4月7日 15:10
>>To: forum@abinit.org
>>Subject: Re: [abinit-forum]
>>
>>Dear Wu,
>>May you be more specific: may you give us your input file and specify 
>>whether it crashs during screening calcultation or during self-energy 
>>calculation ?
>>And also which version of abinit are you using ?
>>Regards
>>
>>Fabien Bruneval
>>
>>
>>Wu Rongqin wrote:
>>
>> 
>>
>>    
>>
>>>Dear all,
>>>
>>>When I tried to perform GWA calculation on a hexagonal lattice, but it 
>>>stopped and gave out info like this:
>>>
>>>1525-001 The READ statement on the file t69o_DS2_KSS cannot be 
>>>completed because the end of the file was reached.  The program will stop.
>>>
>>>The compilation of the code is successful passing the check 
>>>Tutorial/t69.in.
>>>
>>>Actually, I do not know why.
>>>
>>>The k-mesh I used is
>>>
>>>4         4  2
>>>
>>>shift k 0.0  0.0  0.5
>>>
>>>anybody can help?
>>>
>>>
>>>
>>>Rongqin Wu
>>>
>>>
>>>
>>>   
>>>
>>>      
>>>
>> 
>>
>>    
>>
>
>
>
>
>  
>