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["Zhang, Waigen" <wg.zhang@okstate.edu>]

Hi Masayoshi,
Thank you for your suggestion.
Following is the input files for LDA.Basically there is no much difference 
between LDA and GGA input files,except that in GGA,ixc=11 and pseudopotential 
is chosen to GGA Fritz-Haber-Institute (FHI) pseudopotential.

The Total energy I get from these two calculations are E(LDA)=-174 har 
while E(GGA)=-166 har.Which one seems to make sense?

Any suggestion is welcome. 


strtarget   6*0.00000
acell 10.505742641  9.669538893  12.890576834
rprim  1.00000 0.00000  0.00000  
       0.00000 1.00000  0.00000  
      -0.68199836 0.00000  0.731353702
ecut 30
ntypat 2
znucl 7 8
natom 12
typat 1 1 1 1 2 2 2 2 2 2 2 2
xred        1.4226786562E-01  2.5000000000E-01  7.3278448421E-02
            ..........

kptopt 1
ngkpt 12 12 12
nshiftk 1
shiftk 0.0 0.0 0.5
#ixc 11
nstep 100
diemac  12.0
toldfe 1.0d-6



-----Original Message-----
From: Masayoshi Mikami [mailto:mmikami@rc.m-kagaku.co.jp]
Sent: Mon 4/16/2007 8:09 PM
To: forum@abinit.org
Subject: Re: [abinit-forum] LDA and GGA
 
Dear Waigen Zhang,

Would you mind if we would ask you to attach your input files
(LDA v.s. GGA) in your e-mail  ? Kindly notice our Netiquette:
http://www.abinit.org/community/?text=netiquette

Regards,
Masayoshi

On 2007/04/17, at 4:39, Zhang, Waigen wrote:

> The energies are actually negative.Sorry about this.
>
> Zhang,Waigen
>
>
> -----Original Message-----
> From: Anglade Pierre-Matthieu [mailto:anglade@gmail.com]
> Sent: Mon 4/16/2007 2:29 PM
> To: forum@abinit.org
> Subject: Re: [abinit-forum] LDA and GGA
>
> Hi,
> I don't think this make any sense.
> Yet those are both Highly positive energy. Your structure is likely
> very unstable.
> regards
> PMA
>
> On 4/16/07, Zhang, Waigen <wg.zhang@okstate.edu> wrote:
>>
>>
>>
>> Dear Abiniter,
>>  My calculation with LDA and GGA end up with big difference in  
>> Total Energy.
>>  In LDA,Etotal=174 har,while in GGA it's 166 har. Dose that make  
>> any sense?
>>  By the way,all the other variables(such as ecut,ngkpt...) are the  
>> same in
>> LDA
>>  and GGA calculation.
>>
>>  Best,
>>  Zhang,Waigen
>
>
> -- 
> Pierre-Matthieu Anglade
>
> <winmail.dat>

<<winmail.dat>>