e_lapw" and "clean_lapw" before starting the
> calculation.
>
>
> From: Wien on behalf of shamik
> chakrabarti
> Sent: Friday, October 1, 2021 5:56 AM
> To: A Mailing list for WIEN2k users
> Subject: Re: [Wien] Query ab
"save_lapw" and "clean_lapw" before starting the
calculation.
From: Wien on behalf of shamik
chakrabarti
Sent: Friday, October 1, 2021 5:56 AM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Query about HSE06
case.klist_ibz is showi
case.klist_ibz is showing 8 k points..
On Fri, 1 Oct 2021 at 09:13, shamik chakrabarti
wrote:
> Dear Sir,
>I have set the k points now as below,
>nx =2 ny=2 nz=2
>nx=1 ny=1 nz =1
>
> It shows case.ibz= 1 1 1 (*is that mean that 1 k point has
Dear Sir,
I have set the k points now as below,
nx =2 ny=2 nz=2
nx=1 ny=1 nz =1
It shows case.ibz= 1 1 1 (*is that mean that 1 k point has been set?*)
However with this configuration, it is already 8 hrs have been passed but
still the first cycle is
OUT) if you still have it.
From: Wien mailto:wien-boun...@zeus.theochem.tuwien.ac.at>> on behalf of
shamik chakrabarti mailto:shamik15041...@gmail.com>>
Sent: Thursday, September 30, 2021 4:16 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Query about HSE06
g., STDOUT) if you still have it.
From: Wien
mailto:wien-boun...@zeus.theochem.tuwien.ac.at>>
on behalf of shamik chakrabarti
mailto:shamik15041...@gmail.com>>
Sent: Thursday, September 30, 2021 4:16 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien
> From: Wien on behalf of shamik
> chakrabarti
> Sent: Thursday, September 30, 2021 4:16 PM
> To: A Mailing list for WIEN2k users
> Subject: Re: [Wien] Query about HSE06
>
> The error file shows the error "Error in LAPW2" . should I send case.inhf
>
The standard output (e.g., STDOUT) if you still have it.
From: Wien on behalf of shamik
chakrabarti
Sent: Thursday, September 30, 2021 4:16 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Query about HSE06
The error file shows the error
gt; From: Wien on behalf of shamik
> chakrabarti
> Sent: Thursday, September 30, 2021 4:04 PM
> To: A Mailing list for WIEN2k users
> Subject: Re: [Wien] Query about HSE06
>
> Dear Sir,
>
> The SCF (with full Hybrid DFT) stops at the first cycle with
&
> From: Wien
> mailto:wien-boun...@zeus.theochem.tuwien.ac.at>>
> on behalf of shamik chakrabarti
> mailto:shamik15041...@gmail.com>>
> Sent: Thursday, September 30, 2021 12:56 PM
> To: A Mailing list for WIEN2k users
> Subject: Re: [Wien] Query about HSE06
>
&g
ttice
> > constants and angles), but not the position of atoms (the forces are not
> > implemented for hybrids).
> >
> > How to prepare and run a calculation with hybrids is explained in
> sections
> > 4.5.9 and 7.7 of the user's guide.
> >
> > __
x that has to be tested for convergence.
From: Wien on behalf of shamik chakrabarti
Sent: Thursday, September 30, 2021 12:56 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Query about HSE06
Dear Prof. Tran,
I am describing the st
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Query about HSE06
Dear Prof. Tran,
I am describing the steps to run HSE06 below. Please correct me
if I am wrong.
(1) Run a spin-polarized SCF with GGA.
(2) Save_lapw
(3) init_hf_lapw
(4) edit case.inhf to put the no. of bands
ember 29, 2021 3:10 PM
> To: Tran, Fabien
> Subject: [Wien] Query about HSE06
>
> Dear Wien2k users,
>
> I want to use HSE06 for an oxide material. From
> the mailing list, I have come to know that HSE06 can not be used for
> structural optimization &
.
From: Tran, Fabien
Sent: Wednesday, September 29, 2021 3:10 PM
To: Tran, Fabien
Subject: [Wien] Query about HSE06
Dear Wien2k users,
I want to use HSE06 for an oxide material. From
the mailing list, I have come to know that HSE06 can
Dear Wien2k users,
I want to use HSE06 for an oxide material. From
the mailing list, I have come to know that HSE06 can not be used for
structural optimization & the optimized structure has to be obtained from
GGA. Please correct me if I am wrong.
My query is how to set
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