subject:"Re\: \[Wien\] Oscillating convergence"

Re: [Wien] Oscillating convergence

2022-01-17 Thread shamik chakrabarti

Dear All,
   For converging full hybrid calculation I have done the following;

(1) Initially the simulation was running with alpha=0.25. As this parameter
is not leading to the convergence, I have stopped it.
(2) I have executed clean_lapw to remove case.vectorhf from earlier
calculation
(3) Set alpha=0.05 & started the simulation

Although I have reached the energy convergence criteria 0.0001, the charge
convergence is oscillating around 0.01. Should I decrease alpha, even more,
to get the charge convergence & eventually get back to alpha=0.25 at the
end after getting the required convergence?

with regards,

On Wed, 12 Jan 2022 at 14:37, shamik chakrabarti 
wrote:

> Dear Prof. Tran,
>  .  .  .  .  .  .  .  .  .  I have started a fresh calculation in a new
> directory.
>
> Thanks for your advice.
>
> With regards,
>
> On Wed, Jan 12, 2022, 14:30 Tran, Fabien  wrote:
>
>> I forgot to mention that before restarting the HSE calculation you should
>> have executed
>> clean_lapw to delete the possibly present case.vectorhf or
>> case.vectorhf_from the old HSE
>> calculation. They may perturb the convergemce.
>>
>> 
>> From: Wien  on behalf of shamik
>> chakrabarti 
>> Sent: Wednesday, January 12, 2022 9:52 AM
>> To: A Mailing list for WIEN2k users
>> Subject: Re: [Wien] Oscillating convergence
>>
>> Dear Prof. Blaha & Prof. Tran,
>>
>>  I have started Full HYbrid
>> with alpha = 0.05 from scratch ( I have restored the GGA calculation in a
>> new folder & started the Hybrid after that). Let see what will happen.
>> Thanks for your advice.
>>
>> with regards,
>>
>> On Wed, 12 Jan 2022 at 14:02, shamik chakrabarti <
>> shamik15041...@gmail.com<mailto:shamik15041...@gmail.com>> wrote:
>> But with GGA+U the simulated voltage is not matching with experiment...
>>
>> On Wed, 12 Jan 2022 at 14:00, Peter Blaha > <mailto:pbl...@theochem.tuwien.ac.at>> wrote:
>> If your present calculation "diverged", I'd restore the GGA+U calculation.
>>
>> Am 12.01.2022 um 09:19 schrieb shamik chakrabarti:
>> > Dear Prof. Blaha,
>> > By grid to 0.01, I mean the mixing parameter in
>> > case.inm ( I change 0.2 to 0.01). For a trial can I check by reducing
>> > the alpha from 0.25 to 0.05 in case.inhf now? Or I need to start with
>> > 0.05 as alpha from the scratch?
>> >
>> > Looking forward to your reply.
>> >
>> > with regards,
>> >
>> >
>> > On Wed, 12 Jan 2022 at 13:38, Peter Blaha > <mailto:pbl...@theochem.tuwien.ac.at>
>> > <mailto:pbl...@theochem.tuwien.ac.at> pbl...@theochem.tuwien.ac.at>>> wrote:
>> >
>> > I'm not too surprised. In HSE there is not only a dependency on the
>> > density (which is "mixed") but also on the wave functions. This HF
>> > potential due to them is "mixed" with 100 %.
>> >
>> > Maybe it helps when using a small alpha at the beginning (0.05
>> instead
>> > of 0.25) for the amount of HF (case.inhf), later on increase it when
>> > reasonably converged.
>> >
>> > PS: I would probably not play with PRATT (except you can clearly
>> > decrease :DIS significantly without oszillations) and I don't know
>> what
>> > you mean with:  "grid to 0.01" ???
>> >
>> > Am 12.01.2022 um 08:51 schrieb shamik chakrabarti:
>> >  > Dear Wien2k users,
>> >  >
>> >  >I have started a simulation of ABCO4 oxide
>> >  > material with 64 atomic unit cell using HSE06. However, the
>> energy &
>> >  > charge convergence is oscillating between 0.08-0.008 and 0.5 -
>> > 0.2 for
>> >  > around 100 cycles. The same structure was converged using GGA+U.
>> > I have
>> >  > used 1 k-point & also change the grid to 0.01 & used PRATT for
>> > several
>> >  > cycles now. What could be the remedy?
>> >  >
>> >  > (1) Is it that we need to use more than 1 k-point for convergence
>> >  > (2) There is something wrong with the structure (However the same
>> >  > structure is converged with GGA+U)
>> >  >
>> >  > Looking forward to hearing from you.
>> >  >
>> >  > with regards,
>> >  >
&g

Re: [Wien] Oscillating convergence

2022-01-12 Thread shamik chakrabarti

Dear Prof. Tran,
 .  .  .  .  .  .  .  .  .  I have started a fresh calculation in a new
directory.

Thanks for your advice.

With regards,

On Wed, Jan 12, 2022, 14:30 Tran, Fabien  wrote:

> I forgot to mention that before restarting the HSE calculation you should
> have executed
> clean_lapw to delete the possibly present case.vectorhf or
> case.vectorhf_from the old HSE
> calculation. They may perturb the convergemce.
>
> 
> From: Wien  on behalf of shamik
> chakrabarti 
> Sent: Wednesday, January 12, 2022 9:52 AM
> To: A Mailing list for WIEN2k users
> Subject: Re: [Wien] Oscillating convergence
>
> Dear Prof. Blaha & Prof. Tran,
>
>  I have started Full HYbrid
> with alpha = 0.05 from scratch ( I have restored the GGA calculation in a
> new folder & started the Hybrid after that). Let see what will happen.
> Thanks for your advice.
>
> with regards,
>
> On Wed, 12 Jan 2022 at 14:02, shamik chakrabarti  <mailto:shamik15041...@gmail.com>> wrote:
> But with GGA+U the simulated voltage is not matching with experiment...
>
> On Wed, 12 Jan 2022 at 14:00, Peter Blaha  <mailto:pbl...@theochem.tuwien.ac.at>> wrote:
> If your present calculation "diverged", I'd restore the GGA+U calculation.
>
> Am 12.01.2022 um 09:19 schrieb shamik chakrabarti:
> > Dear Prof. Blaha,
> > By grid to 0.01, I mean the mixing parameter in
> > case.inm ( I change 0.2 to 0.01). For a trial can I check by reducing
> > the alpha from 0.25 to 0.05 in case.inhf now? Or I need to start with
> > 0.05 as alpha from the scratch?
> >
> > Looking forward to your reply.
> >
> > with regards,
> >
> >
> > On Wed, 12 Jan 2022 at 13:38, Peter Blaha  <mailto:pbl...@theochem.tuwien.ac.at>
> > <mailto:pbl...@theochem.tuwien.ac.at<mailto:pbl...@theochem.tuwien.ac.at>>>
> wrote:
> >
> > I'm not too surprised. In HSE there is not only a dependency on the
> > density (which is "mixed") but also on the wave functions. This HF
> > potential due to them is "mixed" with 100 %.
> >
> > Maybe it helps when using a small alpha at the beginning (0.05
> instead
> > of 0.25) for the amount of HF (case.inhf), later on increase it when
> > reasonably converged.
> >
> > PS: I would probably not play with PRATT (except you can clearly
> > decrease :DIS significantly without oszillations) and I don't know
> what
> > you mean with:  "grid to 0.01" ???
> >
> > Am 12.01.2022 um 08:51 schrieb shamik chakrabarti:
> >  > Dear Wien2k users,
> >  >
> >  >I have started a simulation of ABCO4 oxide
> >  > material with 64 atomic unit cell using HSE06. However, the
> energy &
> >  > charge convergence is oscillating between 0.08-0.008 and 0.5 -
> > 0.2 for
> >  > around 100 cycles. The same structure was converged using GGA+U.
> > I have
> >  > used 1 k-point & also change the grid to 0.01 & used PRATT for
> > several
> >  > cycles now. What could be the remedy?
> >  >
> >  > (1) Is it that we need to use more than 1 k-point for convergence
> >  > (2) There is something wrong with the structure (However the same
> >  > structure is converged with GGA+U)
> >  >
> >  > Looking forward to hearing from you.
> >  >
> >  > with regards,
> >  >
> >  > --
> >  > Dr. Shamik Chakrabarti
> >  > Research Fellow
> >  > Department of Physics
> >  > Indian Institute of Technology Patna
> >  > Bihta-801103
> >  > Patna
> >  > Bihar, India
> >  >
> >  > ___
> >  > Wien mailing list
> >  > Wien@zeus.theochem.tuwien.ac.at Wien@zeus.theochem.tuwien.ac.at>
> > <mailto:Wien@zeus.theochem.tuwien.ac.at Wien@zeus.theochem.tuwien.ac.at>>
> >  > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> > <http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien>
> >  > SEARCH the MAILING-LIST at:
> >
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> > <
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html>
> >
> > --
> >
>  --

Re: [Wien] Oscillating convergence

2022-01-12 Thread Tran, Fabien

I forgot to mention that before restarting the HSE calculation you should have 
executed
clean_lapw to delete the possibly present case.vectorhf or case.vectorhf_from 
the old HSE
calculation. They may perturb the convergemce.


From: Wien  on behalf of shamik 
chakrabarti 
Sent: Wednesday, January 12, 2022 9:52 AM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Oscillating convergence

Dear Prof. Blaha & Prof. Tran,

 I have started Full HYbrid with 
alpha = 0.05 from scratch ( I have restored the GGA calculation in a new folder 
& started the Hybrid after that). Let see what will happen.
Thanks for your advice.

with regards,

On Wed, 12 Jan 2022 at 14:02, shamik chakrabarti 
mailto:shamik15041...@gmail.com>> wrote:
But with GGA+U the simulated voltage is not matching with experiment...

On Wed, 12 Jan 2022 at 14:00, Peter Blaha 
mailto:pbl...@theochem.tuwien.ac.at>> wrote:
If your present calculation "diverged", I'd restore the GGA+U calculation.

Am 12.01.2022 um 09:19 schrieb shamik chakrabarti:
> Dear Prof. Blaha,
> By grid to 0.01, I mean the mixing parameter in
> case.inm ( I change 0.2 to 0.01). For a trial can I check by reducing
> the alpha from 0.25 to 0.05 in case.inhf now? Or I need to start with
> 0.05 as alpha from the scratch?
>
> Looking forward to your reply.
>
> with regards,
>
>
> On Wed, 12 Jan 2022 at 13:38, Peter Blaha 
> mailto:pbl...@theochem.tuwien.ac.at>
> <mailto:pbl...@theochem.tuwien.ac.at<mailto:pbl...@theochem.tuwien.ac.at>>> 
> wrote:
>
> I'm not too surprised. In HSE there is not only a dependency on the
> density (which is "mixed") but also on the wave functions. This HF
> potential due to them is "mixed" with 100 %.
>
> Maybe it helps when using a small alpha at the beginning (0.05 instead
> of 0.25) for the amount of HF (case.inhf), later on increase it when
> reasonably converged.
>
> PS: I would probably not play with PRATT (except you can clearly
> decrease :DIS significantly without oszillations) and I don't know what
> you mean with:  "grid to 0.01" ???
>
> Am 12.01.2022 um 08:51 schrieb shamik chakrabarti:
>  > Dear Wien2k users,
>  >
>  >I have started a simulation of ABCO4 oxide
>  > material with 64 atomic unit cell using HSE06. However, the energy &
>  > charge convergence is oscillating between 0.08-0.008 and 0.5 -
> 0.2 for
>  > around 100 cycles. The same structure was converged using GGA+U.
> I have
>  > used 1 k-point & also change the grid to 0.01 & used PRATT for
> several
>  > cycles now. What could be the remedy?
>  >
>  > (1) Is it that we need to use more than 1 k-point for convergence
>  > (2) There is something wrong with the structure (However the same
>  > structure is converged with GGA+U)
>  >
>  > Looking forward to hearing from you.
>  >
>  > with regards,
>  >
>  > --
>  > Dr. Shamik Chakrabarti
>  > Research Fellow
>  > Department of Physics
>  > Indian Institute of Technology Patna
>  > Bihta-801103
>  > Patna
>  > Bihar, India
>  >
>  > ___
>  > Wien mailing list
>  > Wien@zeus.theochem.tuwien.ac.at<mailto:Wien@zeus.theochem.tuwien.ac.at>
> 
> <mailto:Wien@zeus.theochem.tuwien.ac.at<mailto:Wien@zeus.theochem.tuwien.ac.at>>
>  > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> <http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien>
>  > SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> <http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html>
>
> --
> --
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
> Email: bl...@theochem.tuwien.ac.at<mailto:bl...@theochem.tuwien.ac.at>
> <mailto:bl...@theochem.tuwien.ac.at<mailto:bl...@theochem.tuwien.ac.at>>  
>   WIEN2k: http://www.wien2k.at
> <http://www.wien2k.at>
> WWW: http://www.imc.tuwien.ac.at <http://www.imc.tuwien.ac.at>
> -
> ___
> Wien mai

Re: [Wien] Oscillating convergence

2022-01-12 Thread shamik chakrabarti

Dear Prof. Blaha & Prof. Tran,

 I have started Full HYbrid
with alpha = 0.05 from scratch ( I have restored the GGA calculation in a
new folder & started the Hybrid after that). Let see what will happen.
Thanks for your advice.

with regards,

On Wed, 12 Jan 2022 at 14:02, shamik chakrabarti 
wrote:

> But with GGA+U the simulated voltage is not matching with experiment...
>
> On Wed, 12 Jan 2022 at 14:00, Peter Blaha 
> wrote:
>
>> If your present calculation "diverged", I'd restore the GGA+U calculation.
>>
>> Am 12.01.2022 um 09:19 schrieb shamik chakrabarti:
>> > Dear Prof. Blaha,
>> > By grid to 0.01, I mean the mixing parameter in
>> > case.inm ( I change 0.2 to 0.01). For a trial can I check by reducing
>> > the alpha from 0.25 to 0.05 in case.inhf now? Or I need to start with
>> > 0.05 as alpha from the scratch?
>> >
>> > Looking forward to your reply.
>> >
>> > with regards,
>> >
>> >
>> > On Wed, 12 Jan 2022 at 13:38, Peter Blaha > > > wrote:
>> >
>> > I'm not too surprised. In HSE there is not only a dependency on the
>> > density (which is "mixed") but also on the wave functions. This HF
>> > potential due to them is "mixed" with 100 %.
>> >
>> > Maybe it helps when using a small alpha at the beginning (0.05
>> instead
>> > of 0.25) for the amount of HF (case.inhf), later on increase it when
>> > reasonably converged.
>> >
>> > PS: I would probably not play with PRATT (except you can clearly
>> > decrease :DIS significantly without oszillations) and I don't know
>> what
>> > you mean with:  "grid to 0.01" ???
>> >
>> > Am 12.01.2022 um 08:51 schrieb shamik chakrabarti:
>> >  > Dear Wien2k users,
>> >  >
>> >  >I have started a simulation of ABCO4 oxide
>> >  > material with 64 atomic unit cell using HSE06. However, the
>> energy &
>> >  > charge convergence is oscillating between 0.08-0.008 and 0.5 -
>> > 0.2 for
>> >  > around 100 cycles. The same structure was converged using GGA+U.
>> > I have
>> >  > used 1 k-point & also change the grid to 0.01 & used PRATT for
>> > several
>> >  > cycles now. What could be the remedy?
>> >  >
>> >  > (1) Is it that we need to use more than 1 k-point for convergence
>> >  > (2) There is something wrong with the structure (However the same
>> >  > structure is converged with GGA+U)
>> >  >
>> >  > Looking forward to hearing from you.
>> >  >
>> >  > with regards,
>> >  >
>> >  > --
>> >  > Dr. Shamik Chakrabarti
>> >  > Research Fellow
>> >  > Department of Physics
>> >  > Indian Institute of Technology Patna
>> >  > Bihta-801103
>> >  > Patna
>> >  > Bihar, India
>> >  >
>> >  > ___
>> >  > Wien mailing list
>> >  > Wien@zeus.theochem.tuwien.ac.at
>> > 
>> >  > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> > 
>> >  > SEARCH the MAILING-LIST at:
>> >
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>> > <
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html>
>> >
>> > --
>> >
>>  --
>> > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
>> > Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
>> > Email: bl...@theochem.tuwien.ac.at
>> > WIEN2k:
>> http://www.wien2k.at
>> > 
>> > WWW: http://www.imc.tuwien.ac.at 
>> >
>>  -
>> > ___
>> > Wien mailing list
>> > Wien@zeus.theochem.tuwien.ac.at > Wien@zeus.theochem.tuwien.ac.at>
>> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> > 
>> > SEARCH the MAILING-LIST at:
>> >
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>> > <
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html>
>> >
>> >
>> >
>> > --
>> > Dr. Shamik Chakrabarti
>> > Research Fellow
>> > Department of Physics
>> > Indian Institute of Technology Patna
>> > Bihta-801103
>> > Patna
>> > Bihar, India
>> >
>> > ___
>> > Wien mailing list
>> > Wien@zeus.theochem.tuwien.ac.at
>> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> > SEARCH the MAILING-LIST at:
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>
>> --
>> --
>>

Re: [Wien] Oscillating convergence

2022-01-12 Thread shamik chakrabarti

But with GGA+U the simulated voltage is not matching with experiment...

On Wed, 12 Jan 2022 at 14:00, Peter Blaha 
wrote:

> If your present calculation "diverged", I'd restore the GGA+U calculation.
>
> Am 12.01.2022 um 09:19 schrieb shamik chakrabarti:
> > Dear Prof. Blaha,
> > By grid to 0.01, I mean the mixing parameter in
> > case.inm ( I change 0.2 to 0.01). For a trial can I check by reducing
> > the alpha from 0.25 to 0.05 in case.inhf now? Or I need to start with
> > 0.05 as alpha from the scratch?
> >
> > Looking forward to your reply.
> >
> > with regards,
> >
> >
> > On Wed, 12 Jan 2022 at 13:38, Peter Blaha  > > wrote:
> >
> > I'm not too surprised. In HSE there is not only a dependency on the
> > density (which is "mixed") but also on the wave functions. This HF
> > potential due to them is "mixed" with 100 %.
> >
> > Maybe it helps when using a small alpha at the beginning (0.05
> instead
> > of 0.25) for the amount of HF (case.inhf), later on increase it when
> > reasonably converged.
> >
> > PS: I would probably not play with PRATT (except you can clearly
> > decrease :DIS significantly without oszillations) and I don't know
> what
> > you mean with:  "grid to 0.01" ???
> >
> > Am 12.01.2022 um 08:51 schrieb shamik chakrabarti:
> >  > Dear Wien2k users,
> >  >
> >  >I have started a simulation of ABCO4 oxide
> >  > material with 64 atomic unit cell using HSE06. However, the
> energy &
> >  > charge convergence is oscillating between 0.08-0.008 and 0.5 -
> > 0.2 for
> >  > around 100 cycles. The same structure was converged using GGA+U.
> > I have
> >  > used 1 k-point & also change the grid to 0.01 & used PRATT for
> > several
> >  > cycles now. What could be the remedy?
> >  >
> >  > (1) Is it that we need to use more than 1 k-point for convergence
> >  > (2) There is something wrong with the structure (However the same
> >  > structure is converged with GGA+U)
> >  >
> >  > Looking forward to hearing from you.
> >  >
> >  > with regards,
> >  >
> >  > --
> >  > Dr. Shamik Chakrabarti
> >  > Research Fellow
> >  > Department of Physics
> >  > Indian Institute of Technology Patna
> >  > Bihta-801103
> >  > Patna
> >  > Bihar, India
> >  >
> >  > ___
> >  > Wien mailing list
> >  > Wien@zeus.theochem.tuwien.ac.at
> > 
> >  > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> > 
> >  > SEARCH the MAILING-LIST at:
> >
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> > <
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html>
> >
> > --
> >
>  --
> > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> > Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
> > Email: bl...@theochem.tuwien.ac.at
> > WIEN2k: http://www.wien2k.at
> > 
> > WWW: http://www.imc.tuwien.ac.at 
> >
>  -
> > ___
> > Wien mailing list
> > Wien@zeus.theochem.tuwien.ac.at  Wien@zeus.theochem.tuwien.ac.at>
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> > 
> > SEARCH the MAILING-LIST at:
> >
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> > <
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html>
> >
> >
> >
> > --
> > Dr. Shamik Chakrabarti
> > Research Fellow
> > Department of Physics
> > Indian Institute of Technology Patna
> > Bihta-801103
> > Patna
> > Bihar, India
> >
> > ___
> > Wien mailing list
> > Wien@zeus.theochem.tuwien.ac.at
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> > SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
> --
> --
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
> Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
> WWW:   http://www.imc.tuwien.ac.at
> -
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>

Re: [Wien] Oscillating convergence

2022-01-12 Thread Tran, Fabien

Do first a GGA PBE calculation, save it, and then the HSE calculation with 
alpha=0.05 and with the default case.inm (MSR1).

From: Wien  on behalf of shamik 
chakrabarti 
Sent: Wednesday, January 12, 2022 9:19 AM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Oscillating convergence

Dear Prof. Blaha,

   By  grid to 0.01, I mean the mixing parameter in 
case.inm ( I change 0.2 to 0.01). For a trial can I check by reducing the alpha 
from 0.25 to 0.05 in case.inhf now? Or I need to start with 0.05 as alpha from 
the scratch?

Looking forward to your reply.

with regards,

On Wed, 12 Jan 2022 at 13:38, Peter Blaha 
mailto:pbl...@theochem.tuwien.ac.at>> wrote:
I'm not too surprised. In HSE there is not only a dependency on the
density (which is "mixed") but also on the wave functions. This HF
potential due to them is "mixed" with 100 %.

Maybe it helps when using a small alpha at the beginning (0.05 instead
of 0.25) for the amount of HF (case.inhf), later on increase it when
reasonably converged.

PS: I would probably not play with PRATT (except you can clearly
decrease :DIS significantly without oszillations) and I don't know what
you mean with:  "grid to 0.01" ???

Am 12.01.2022 um 08:51 schrieb shamik chakrabarti:
> Dear Wien2k users,
>
>I have started a simulation of ABCO4 oxide
> material with 64 atomic unit cell using HSE06. However, the energy &
> charge convergence is oscillating between 0.08-0.008 and 0.5 - 0.2 for
> around 100 cycles. The same structure was converged using GGA+U. I have
> used 1 k-point & also change the grid to 0.01 & used PRATT for several
> cycles now. What could be the remedy?
>
> (1) Is it that we need to use more than 1 k-point for convergence
> (2) There is something wrong with the structure (However the same
> structure is converged with GGA+U)
>
> Looking forward to hearing from you.
>
> with regards,
>
> --
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
>
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at<mailto:Wien@zeus.theochem.tuwien.ac.at>
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

--
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at<mailto:bl...@theochem.tuwien.ac.at>
WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at
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--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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Re: [Wien] Oscillating convergence

2022-01-12 Thread Peter Blaha

If your present calculation "diverged", I'd restore the GGA+U calculation.

Am 12.01.2022 um 09:19 schrieb shamik chakrabarti:

Dear Prof. Blaha,
                        By grid to 0.01, I mean the mixing parameter in 
case.inm ( I change 0.2 to 0.01). For a trial can I check by reducing 
the alpha from 0.25 to 0.05 in case.inhf now? Or I need to start with 
0.05 as alpha from the scratch?

Looking forward to your reply.

with regards,

On Wed, 12 Jan 2022 at 13:38, Peter Blaha > wrote:

I'm not too surprised. In HSE there is not only a dependency on the
density (which is "mixed") but also on the wave functions. This HF
potential due to them is "mixed" with 100 %.

Maybe it helps when using a small alpha at the beginning (0.05 instead
of 0.25) for the amount of HF (case.inhf), later on increase it when
reasonably converged.

PS: I would probably not play with PRATT (except you can clearly
decrease :DIS significantly without oszillations) and I don't know what
you mean with:  "grid to 0.01" ???

Am 12.01.2022 um 08:51 schrieb shamik chakrabarti:
 > Dear Wien2k users,
 >
 >                        I have started a simulation of ABCO4 oxide
 > material with 64 atomic unit cell using HSE06. However, the energy &
 > charge convergence is oscillating between 0.08-0.008 and 0.5 -
0.2 for
 > around 100 cycles. The same structure was converged using GGA+U.
I have
 > used 1 k-point & also change the grid to 0.01 & used PRATT for
several
 > cycles now. What could be the remedy?
 >
 > (1) Is it that we need to use more than 1 k-point for convergence
 > (2) There is something wrong with the structure (However the same
 > structure is converged with GGA+U)
 >
 > Looking forward to hearing from you.
 >
 > with regards,
 >
 > --
 > Dr. Shamik Chakrabarti
 > Research Fellow
 > Department of Physics
 > Indian Institute of Technology Patna
 > Bihta-801103
 > Patna
 > Bihar, India
 >
 > ___
 > Wien mailing list
 > Wien@zeus.theochem.tuwien.ac.at

 > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

 > SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

-- 
--

Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at
    WIEN2k: http://www.wien2k.at

WWW: http://www.imc.tuwien.ac.at 
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--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India

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--
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at
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Re: [Wien] Oscillating convergence

2022-01-12 Thread shamik chakrabarti

Dear Prof. Blaha,

   By  grid to 0.01, I mean the mixing parameter in
case.inm ( I change 0.2 to 0.01). For a trial can I check by reducing the
alpha from 0.25 to 0.05 in case.inhf now? Or I need to start with 0.05 as
alpha from the scratch?

Looking forward to your reply.

with regards,



On Wed, 12 Jan 2022 at 13:38, Peter Blaha 
wrote:

> I'm not too surprised. In HSE there is not only a dependency on the
> density (which is "mixed") but also on the wave functions. This HF
> potential due to them is "mixed" with 100 %.
>
> Maybe it helps when using a small alpha at the beginning (0.05 instead
> of 0.25) for the amount of HF (case.inhf), later on increase it when
> reasonably converged.
>
> PS: I would probably not play with PRATT (except you can clearly
> decrease :DIS significantly without oszillations) and I don't know what
> you mean with:  "grid to 0.01" ???
>
> Am 12.01.2022 um 08:51 schrieb shamik chakrabarti:
> > Dear Wien2k users,
> >
> >I have started a simulation of ABCO4 oxide
> > material with 64 atomic unit cell using HSE06. However, the energy &
> > charge convergence is oscillating between 0.08-0.008 and 0.5 - 0.2 for
> > around 100 cycles. The same structure was converged using GGA+U. I have
> > used 1 k-point & also change the grid to 0.01 & used PRATT for several
> > cycles now. What could be the remedy?
> >
> > (1) Is it that we need to use more than 1 k-point for convergence
> > (2) There is something wrong with the structure (However the same
> > structure is converged with GGA+U)
> >
> > Looking forward to hearing from you.
> >
> > with regards,
> >
> > --
> > Dr. Shamik Chakrabarti
> > Research Fellow
> > Department of Physics
> > Indian Institute of Technology Patna
> > Bihta-801103
> > Patna
> > Bihar, India
> >
> > ___
> > Wien mailing list
> > Wien@zeus.theochem.tuwien.ac.at
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> > SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
> --
> --
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
> Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
> WWW:   http://www.imc.tuwien.ac.at
> -
> ___
> Wien mailing list
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> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>


-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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Re: [Wien] Oscillating convergence

2022-01-12 Thread Peter Blaha

I'm not too surprised. In HSE there is not only a dependency on the 
density (which is "mixed") but also on the wave functions. This HF 
potential due to them is "mixed" with 100 %.


Maybe it helps when using a small alpha at the beginning (0.05 instead 
of 0.25) for the amount of HF (case.inhf), later on increase it when 
reasonably converged.


PS: I would probably not play with PRATT (except you can clearly 
decrease :DIS significantly without oszillations) and I don't know what 
you mean with:  "grid to 0.01" ???


Am 12.01.2022 um 08:51 schrieb shamik chakrabarti:

Dear Wien2k users,

                       I have started a simulation of ABCO4 oxide 
material with 64 atomic unit cell using HSE06. However, the energy & 
charge convergence is oscillating between 0.08-0.008 and 0.5 - 0.2 for 
around 100 cycles. The same structure was converged using GGA+U. I have 
used 1 k-point & also change the grid to 0.01 & used PRATT for several 
cycles now. What could be the remedy?


(1) Is it that we need to use more than 1 k-point for convergence
(2) There is something wrong with the structure (However the same 
structure is converged with GGA+U)


Looking forward to hearing from you.

with regards,

--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India

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--
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at
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Re: [Wien] Oscillating convergence

Re: [Wien] Oscillating convergence

Re: [Wien] Oscillating convergence

Re: [Wien] Oscillating convergence

Re: [Wien] Oscillating convergence

Re: [Wien] Oscillating convergence

Re: [Wien] Oscillating convergence

Re: [Wien] Oscillating convergence

Re: [Wien] Oscillating convergence

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