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Re:Re: [abinit-forum] GW not work for Ce


Chronological Thread 
  • From: sappler <shipeng_2000@163.com>
  • To: forum@abinit.org
  • Subject: Re:Re: [abinit-forum] GW not work for Ce
  • Date: Wed, 6 Jan 2010 19:27:10 +0800 (CST)

Dear Tonatiuh,

   thanks for your reply, i also figured out now the code is not suitable for f electron. thanks again.

Shipeng


02 05:18:20,"Tonatiuh Rangel" <Tonatiuh.Rangel@uclouvain.be> 写道:
>Dear Sappler,
>
>Actually, the GW code for the PAW formalism is not coded for f electrons.
>The routine int_ang should be actualized, I wonder that is should not be
>too difficult to do.
>
>I do not know if someone is planning to do so.
>
>Best
>Tonatiuh
>
>> Dear all,
>>    I tried the GW method in  ABINIT 5.8.4 to calculate
>>  a modified band structure for cerium oxide (Ce2O3),
>>  but after printing out the following message, the cal.
>>  was stopped by the ABINIT program. I wonder if there is
>>  some difficulty when the GW  method treat f(l=2) electron?
>>  Or it's just a version problem, and will be included in
>>  the future? ABINIT 6.0 ?
>>
>> ----------------------------------------------------------------------------------------
>>
>>  screening : taking advantage of time-reversal symmetry
>>  Maximum band index for partially occupied states nbvw =     8
>>  Remaining bands to be divided among processors   nbcw =     8
>>  Number of bands treated by each node ~    8
>>
>>  int_ang :  -
>>   Not designed for angular momentum greater than 2 !
>>
>>  leave_new : decision taken to exit ...
>>
>> -----------------------------------------------------------------------------------------
>>
>> any advice or comment is welcomed!
>>
>> Shipeng
>> 20091230
>>
>> State Key Laboratory for Surface Physics and Chemistry
>> P.O. Box 718-36,Mianyang 621907
>> Sichuan, P.R. China
>> Email:shipeng_2000@163.com
>>
>
>





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