+SOC", 1.68 eV (1.59 eV from Jishi) for TB-mBJ and
>> > 2.86 eV (2.83 eV from Jishi) for "present". The only special
>> > requirement that was needed is a p1/2 LO on Pb. I used RKMAX=9 and
>> > de=10 in case.in1. The bug reported here
>> >
>> >
>&g
ct and inso are attached).
>
> FT
>
>
----
> *From:* Wien > on behalf of
> Mikhail Nestoklon >
> *Sent:* Thursday, December 5, 2019 8:21 PM
> *To:* A M
g reported here
>>
>> http://zeus.theochem.tuwien.ac.at/pipermail/wien/2019-November/029882.html
>>
>> is active but has very small effect of 0.01 eV for GGA+SOC. Try
>> CsPbCl3 instead (struct and inso are attached).
>>
>> FT
>>
>> -
ve but has very small effect of 0.01 eV for GGA+SOC. Try
CsPbCl3 instead (struct and inso are attached).
FT
*From:* Wien on behalf of
Mikhail Nestoklon
*Sent:* Thursday, December 5, 2019 8:21 PM
--
>From: Wien < wien-boun...@zeus.theochem.tuwien.ac.at > on behalf of Mikhail
>Nestoklon < nestok...@mail.ru >
>Sent: Thursday, December 5, 2019 8:21 PM
>To: A Mailing list for WIEN2k users
>Subject: [Wien] spin-orbit (PBE and mBJ) for perovskites
&g
Dear WIEN2k users,
when using a RLO in lapwso, do NOT use too large Emax in lapw1.
When one includes "all" eigenvalues (i.e. those high-lying ones from the
LO basis, which are significantly larger than the "APW" eigenvalues) and
then adds a RLO, ghostbands and unphysical states in the
To: wien@zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] spin-orbit (PBE and mBJ) for perovskites
Note the different lattice parameters in the 2 previously attached
struct files.
Am 05.12.2019 um 22:39 schrieb Tran, Fabien:
> Hi,
>
> Some time ago I did calculations on CsPbCl3 and I could
of
Mikhail Nestoklon
*Sent:* Thursday, December 5, 2019 8:21 PM
*To:* A Mailing list for WIEN2k users
*Subject:* [Wien] spin-orbit (PBE and mBJ) for perovskites
Dear wien2k community,
I plan to do some DFT calculation of inorganic perovskites using WIEN2k
(19.1 with some patches except the last o
r GGA+SOC. Try CsPbCl3 instead
(struct and inso are attached).
FT
From: Wien on behalf of Mikhail
Nestoklon
Sent: Thursday, December 5, 2019 8:21 PM
To: A Mailing list for WIEN2k users
Subject: [Wien] spin-orbit (PBE and mBJ) for perovskites
Dear wien2k co
Dear wien2k community,
I plan to do some DFT calculation of inorganic perovskites using WIEN2k (19.1
with some patches except the last one for RLO).
I’ve started from attempt to reproduce the values from Jishi et al., JPCC 118,
28344 (2014), but can not get the numbers given in Table 2 even for
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