I thought that I4/mcm is also a centrosymmetric space group ?
Ciao
Gerhard
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."
Dr. Gerhard
08.09.2015 09:27, Bramhachari Khamari wrote:
I am not able to install(serial installation) WIENNCM
SRC_dstart/compile.msg:ifort: error #10236: File not found: 'cputim.o'
In some packages there were no this subroutine added, and I took it from
directories of WIEN2k. It is in many d
That seems to be the case
(http://www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=140).
If both structures possess the inversion symmetry, it will be pointless to
calculate polarization.
Oleg
> On Sep 8, 2015, at 03:48, Fecher, Gerhard wrote:
>
> I thought that I4/mcm is also a cen
I really appreciate your help.
I4/mcm is centrosymmetric. I studied the tutorial related to GaN and it
helped me very much. So I conclude to calculate the difference in
polarization, two structures that at least one of them should not be
centrosymmetric are needed, Is it correct?
Would you ple
dear users
I am trying to calculate band structure in the presence of spin-orbit
interaction.Now i have an elementary question about this.I read mailing list
but i could not find my answer. I am a little bit confused.
1- Does the magnetization direction(specified in .inso) effect on band
st
To address your questions...
> I4/mcm is centrosymmetric. I studied the tutorial related to GaN and it
> helped me very much. So I conclude to calculate the difference in
> polarization, two structures that at least one of them should not be
> centrosymmetric are needed, Is it correct?
That’s
Your question two answers your question one
Answer to 2 is, yes, but take care that it is converged with respect to k
points and Rkmax
Ciao
Gerhard
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known
Dear Prof.Blaha
I am running wien version 13 on a machine of type 8 cores with
operating system Linux version 3.1.0-7.fc16.x86_64 , fortran compiler
ifort and math libraries cc.
The purpose of my calculations is to get quantity structure and optic.
I am running of KTiOPO4 usi
Hi,
I would appreciate it if you could kindly unsubscribe me from the Wien2k
mailing list.
Thanks and Regards,
Suvadip Das.
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Dear Prof.Blaha & Tran
I have calculated static dielectic functions by YS-PBE0 approximation
according your paper( J. Phys.: Condens. Matter 25 (2013) 435503 (8pp)) ,
But static dielectic functions in my case (KTiOPO4) have different values
in 3 directions(εxx≈εyy ≠ εzz).
How do calculate α(op
Of course the average of epsilon.
Am 08.09.2015 um 21:54 schrieb Marzieh Gh:
Dear Prof.Blaha& Tran
I have calculated static dielectic functions by YS-PBE0 approximation
according your paper( J. Phys.: Condens. Matter 25 (2013) 435503 (8pp))
, But static dielectic functions in my case (KTiOPO4)
I would like to add that EuTiO3 seems to be a multiferroic compound
with ground state being antiferromagnetic- paraelectric system (I4/mcm).
Then, under some compressive or tensile epitaxial strain, several types of
transition is possible (For example, antiferromagnetic- ferroelectric or
ferromagne
I tried to implement this run this command :x w2w -up -so
but I again faced the following error:
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PCRoutineLine
Source
w2wc 0042E242 almgen_ 120 almge
I afraid you need to dig into the source code of w2w and see what is going on
in these lines.
Oleg
> On Sep 8, 2015, at 17:57, nilofar hadaeghi wrote:
>
> I tried to implement this run this command :x w2w -up -so
> but I again faced the following error:
>
> forrtl: severe (174): SIGSEGV, seg
符徳勝
2015/09/09 1:39、nilofar hadaeghi のメッセージ:
> I really appreciate your help.
> I4/mcm is centrosymmetric. I studied the tutorial related to GaN and it
> helped me very much. So I conclude to calculate the difference in
> polarization, two structures that at least one of them should not
Dear Prof.Blaha & Tran
I have calculated optimization of supercell (1*1*2). But Energy vs Volume
is linear!
case.outputeos:
10575.3364 -88567.151612
11162.8553 -88566.366642
12925.4112 -88561.471064
11750.3745 -88565.095045
12337.8929 -88563.437182
Is this normal? If n
It looks like it is starting to curve at the volume of 10575.3364. So
you probably need calculations at smaller volumes.
On 9/8/2015 7:43 PM, Marzieh Gh wrote:
Dear Prof.Blaha & Tran
I have calculated optimization of supercell (1*1*2). But Energy vs
Volume is linear!
case.outputeos:
10
Dear Wien users,
I calculated DOS of a perovskite-type oxide, LaCoO3(R-3C). For simple
spin-polarized calculation, I got substantially the same DOS output with WIEN2k
ver.09.1 and ver.14.2 using the same input parameters.
But when I used LDA+U(SIC) method to improve the description of Co 3d ele
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