Re: [Wien] Error in initialising GGA+U

[Gavin Abo]

Where in the calculation did the stop message (stop error?) occur? After 
orb like in the post at:


http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09135.html

If you search the mailing list archive [ 
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/maillist.html 
], I think you will find that a majority of the users' problems with +U 
calculations come from not adequately setting one or more of the 
following parameters:


natorb, number of 'iatom nlorb, lorb' lines, and number of 'U J' lines 
in inorb
'number of atoms for which density matrix is calculated' and 'index of 
1st atom' in indm(c)


On 8/3/2016 10:36 PM, Shakeel Khandy wrote:

Dear Xavier

I tried as you suggested, but only case.inorb got created and next it 
showed again the same message. Then i manually created the case.indm 
file, the scf runs only a single cycle . Thereafter showing a Stop message



Thanks

On Tue, Aug 2, 2016 at 1:45 PM, Xavier Rocquefelte 
> wrote:


Dear Shakeel

You must create two files when initializing a GGA+U (or LDA+U)
calculation, i.e. case.inorb and case.indm (or case.indmc if no
inversion center in the space group).

Normally when you start such a calculation from the w2web
interface, the interface open a template file to allow you to
create properly the case.indm file.

How did you proceed? Look at the userguide and the manual of Pawel
Novak in the website. You will find more information.

Cheers

Xavier


Le 02/08/2016 à 09:27, Shakeel Khandy a écrit :


Dear Users,


I have tried to run the GGA+U on FeVTiAl, After running a normal
GGA cycle i initialised for GG+ U, But it showed an error message as
Can't read file FeVTiAl_u.indmc.

Only *FeVTiAl.inorb* file is created and then .indm is missing

Please help me to sort out this

With Kind Regards
Shakeel


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Re: [Wien] Error in initialising GGA+U

[Xavier Rocquefelte]

Do you have an inversion center in your space group?
If yes, you should use a case.indmc file and not case.indm.
Cheers
Xavier


Le 04/08/2016 à 06:36, Shakeel Khandy a écrit :

Dear Xavier

I tried as you suggested, but only case.inorb got created and next it 
showed again the same message. Then i manually created the case.indm 
file, the scf runs only a single cycle . Thereafter showing a Stop message



Thanks

On Tue, Aug 2, 2016 at 1:45 PM, Xavier Rocquefelte 
> wrote:


Dear Shakeel

You must create two files when initializing a GGA+U (or LDA+U)
calculation, i.e. case.inorb and case.indm (or case.indmc if no
inversion center in the space group).

Normally when you start such a calculation from the w2web
interface, the interface open a template file to allow you to
create properly the case.indm file.

How did you proceed? Look at the userguide and the manual of Pawel
Novak in the website. You will find more information.

Cheers

Xavier


Le 02/08/2016 à 09:27, Shakeel Khandy a écrit :


Dear Users,


I have tried to run the GGA+U on FeVTiAl, After running a normal
GGA cycle i initialised for GG+ U, But it showed an error message as
Can't read file FeVTiAl_u.indmc.

Only *FeVTiAl.inorb* file is created and then .indm is missing

Please help me to sort out this

With Kind Regards
Shakeel


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Re: [Wien] Error in initialising GGA+U

[Shakeel Khandy]

Dear Xavier

I tried as you suggested, but only case.inorb got created and next it
showed again the same message. Then i manually created the case.indm file,
the scf runs only a single cycle . Thereafter showing a Stop message


Thanks

On Tue, Aug 2, 2016 at 1:45 PM, Xavier Rocquefelte <
xavier.rocquefe...@univ-rennes1.fr> wrote:

> Dear Shakeel
>
> You must create two files when initializing a GGA+U (or LDA+U)
> calculation, i.e. case.inorb and case.indm (or case.indmc if no inversion
> center in the space group).
>
> Normally when you start such a calculation from the w2web interface, the
> interface open a template file to allow you to create properly the
> case.indm file.
>
> How did you proceed? Look at the userguide and the manual of Pawel Novak
> in the website. You will find more information.
>
> Cheers
>
> Xavier
>
> Le 02/08/2016 à 09:27, Shakeel Khandy a écrit :
>
>
> Dear Users,
>
>
> I have tried to run the GGA+U on FeVTiAl, After running a normal GGA cycle
> i initialised for GG+ U, But it showed an error message as
> Can't read file FeVTiAl_u.indmc.
>
> Only *FeVTiAl.inorb* file is created and then .indm is missing
>
> Please help me to sort out this
>
> With Kind Regards
> Shakeel
>
>
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>
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Re: [Wien] Error in initialising GGA+U

[Xavier Rocquefelte]

Dear Shakeel

You must create two files when initializing a GGA+U (or LDA+U) 
calculation, i.e. case.inorb and case.indm (or case.indmc if no 
inversion center in the space group).


Normally when you start such a calculation from the w2web interface, the 
interface open a template file to allow you to create properly the 
case.indm file.


How did you proceed? Look at the userguide and the manual of Pawel Novak 
in the website. You will find more information.


Cheers

Xavier


Le 02/08/2016 à 09:27, Shakeel Khandy a écrit :


Dear Users,


I have tried to run the GGA+U on FeVTiAl, After running a normal GGA 
cycle i initialised for GG+ U, But it showed an error message as

Can't read file FeVTiAl_u.indmc.

Only *FeVTiAl.inorb* file is created and then .indm is missing

Please help me to sort out this

With Kind Regards
Shakeel


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[Wien] Error in initialising GGA+U

[Shakeel Khandy]

Dear Users,


I have tried to run the GGA+U on FeVTiAl, After running a normal GGA cycle
i initialised for GG+ U, But it showed an error message as
Can't read file FeVTiAl_u.indmc.

Only *FeVTiAl.inorb* file is created and then .indm is missing

Please help me to sort out this

With Kind Regards
Shakeel
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