ogy Lausanne (EPFL)
> >> CH-1015 Lausanne, Switzerland
> >> +41 21 69 34 881
> >> http://people.epfl.ch/265334
> >> --
> >> *From:* SOUMYAKANTA PANDA
> >> *Sent:* Tuesday, December 22, 2020 11:43:47 AM
> >>
334
--
*From:* SOUMYAKANTA PANDA
*Sent:* Tuesday, December 22, 2020 11:43:47 AM
*To:* Iurii TIMROV
*Cc:* Quantum ESPRESSO users Forum
*Subject:* Re: [QE-users] Error regarding LDA+U+SOC calculation
Thanks for your reply lurii
I want to do SOC+U calculation and in my input fil
ANDA
> *Sent:* Tuesday, December 22, 2020 11:43:47 AM
> *To:* Iurii TIMROV
> *Cc:* Quantum ESPRESSO users Forum
> *Subject:* Re: [QE-users] Error regarding LDA+U+SOC calculation
>
> Thanks for your reply lurii
> I want to do SOC+U calculation and in my input file i have already
PRESSO users Forum
Subject: Re: [QE-users] Error regarding LDA+U+SOC calculation
Thanks for your reply lurii
I want to do SOC+U calculation and in my input file i have already given
lda_plus_u_kind = 1 but it shows forces in lda+u are not implemented. So what
should I change in my system and el
above it is clear
>> enough why you cannot computed forces with DFT+U+SOC.
>>
>>
>> Greetings,
>>
>> Iurii
>>
>>
>> --
>> Dr. Iurii TIMROV
>> Postdoctoral Researcher
>> STI - IMX - THEOS and NCCR - MARVEL
>> Swiss Federa
, December 22, 2020 11:25:32 AM
To: Iurii TIMROV
Cc: Quantum ESPRESSO users Forum
Subject: Re: [QE-users] Error regarding LDA+U+SOC calculation
Dear
I want to run the scf with LDA+U+SOC but unfortunately it shows forces are not
implemented yet with LDA+U. Here i am attaching my input file kindly
gy Lausanne (EPFL)
> CH-1015 Lausanne, Switzerland
> +41 21 69 34 881
> http://people.epfl.ch/265334
> --
> *From:* users on behalf of
> SOUMYAKANTA PANDA via users
> *Sent:* Tuesday, December 22, 2020 7:44:50 AM
> *To:* Quantum ESPRESSO users Forum
> *Sub
rs on behalf of SOUMYAKANTA
PANDA via users
Sent: Tuesday, December 22, 2020 7:44:50 AM
To: Quantum ESPRESSO users Forum
Subject: [QE-users] Error regarding LDA+U+SOC calculation
Dear Quantum espresso community
I found an error while doing scf with spin orbit coupling and Hubbard
interaction with
Dear Quantum espresso community
I found an error while doing scf with spin orbit coupling and Hubbard
interaction with LDA potential.
It shows - " forces in full LDA+U scheme are not yet implemented".
I have added noncoline =.true. along with lspinorb =.true. and
lda_plus_u_kind =1. In my input
