Dear wien users,
First of all I would like to inform that I am trying to install wien2k in
intel processor 5 (i5) HP Laptop. In the meantime, I have tried to
installed wien2k 08, 09, 10 in pc. For the compiler, I have provided the
latest version. Although when providing the proper path, when I run
Dear Peter Blaha and wien users,
I am trying to run a very simple compound Bi2Se3 with the given
lattice parameters and atomic positions for space group R3m (166).
The atomic positions along (x, y, z) are as follows:
Bi = 0, 0. 0.40046
Se (1) = 0, 0, 0.2097
Se (2) = 0, 0, 0
With the above
- F?sica
DEPARTAMENTO DE F?SICA
CINVESTAV - M?XICO D.F.
--
*De:* Madhav Ghimire ghimire.mpg at gmail.com
*Para:* wien Wien at zeus.theochem.tuwien.ac.at
*Enviado:* Jueves 16 de febrero de 2012 22:24
*Asunto:* [Wien] Problems in generating case.struct using
Doctorado en Ciencias - F?sica
DEPARTAMENTO DE F?SICA
CINVESTAV - M?XICO D.F.
--
*De:* Madhav Ghimire ghimire.mpg at gmail.com
*Para:* A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at
*Enviado:* Jueves 16 de febrero de 2012 22:54
*Asunto:* Re
:* wien-bounces at zeus.theochem.tuwien.ac.at [mailto:
wien-bounces at zeus.theochem.tuwien.ac.at] *On Behalf Of *Madhav** **
Ghimire
*Sent:* Friday, February 17, 2012 11:33 AM
*To:* A** **Mailing list** **for** **WIEN2k** **users
*Subject:* Re: [**Wien**] Problems in generating
:* wien-bounces at zeus.theochem.tuwien.ac.at [mailto:
wien-bounces at zeus.theochem.tuwien.ac.at] *On Behalf Of *Madhav** **
Ghimire
*Sent:* Friday, February 17, 2012 11:33 AM
*To:* A** **Mailing list** **for** **WIEN2k** **users
*Subject:* Re: [**Wien**] Problems in generating
quot;Madhav Ghimire [ghimire.mpg at gmail.com]
Gesendet: Freitag, 17. Februar 2012 08:02
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Problems in generating case.struct using shell script
and overlapping of spheres with error in lapw1
Dear Ghosh and wien users,
If you leave Z
Dear Peter Blaha and wien users,
I am trying to run one magnetic systems which is half-metallic in its
ground state. I tried to carryout its DOS and band structures with
spin-orbit coupling. After giving an input to the window of spin-orbit,
when I run the scf cycles, it gives me an error as
/nimnsb
Best regards
M. P. ghimire
On Wed, Feb 22, 2012 at 3:41 PM, Peter Blaha
pblaha at theochem.tuwien.ac.atwrote:
Something happened when initializing spin-orbit.
I recommend to run dstart and start over again.
Am 22.02.2012 06:01, schrieb Madhav Ghimire:
Dear Peter Blaha and wien users
present. So the original
issue was
solved.
Now you have an error in the lapwso step. Nobody can help you, since you
do not
send anything else the lapwso failed.
My guess: your case.inso file is wrong.
Am 22.02.2012 08:13, schrieb Madhav Ghimire:
Dear Prof. Blaha,
As suggested by you
Dear pooja,
The f-levels on three sets of f-bands calculations for intermetallic
systems should vary depending on the number of valence electrons. I think
there might be an error on case.inorb file.
You may send your case.inorb file
Best regards
Madhav
On Wed, Jan 2, 2013 at 7:39 PM, Rashid
Dear Prof. Madsen, Prof. Blaha and wien users,
I intend to calculate the transport properties (thermal and electrical
conductivity) of strongly correlated systems having antiferromagnetic
(AFM) ground state.
With the experimental parameters having small unit cell, it is not possible
to find
, but most likely you really need the correct
state.
A nonmagnetic or ferromagnetic calculation might be metallic
Am 23.11.2012 09:08, schrieb Madhav Ghimire:
Dear Prof. Madsen, Prof. Blaha and wien users,
I intend to calculate the transport properties (thermal and
electrical
Dear wien2k users,
I am interested to carryout the spin-orbit coupling for non-spin
polarized systems. For these case, I run few systems like Bi2Se3, Au etc.
where I could run them normally in spin-polarized mode. But after editing
the .inso file when I run the calculation with run_lapw -so
Dear Wien users,
I have one system with eight atoms. For this, I intend to run spin-orbit
coupling to the total atoms present in it. When I chose the default values
in *case.inso* for selecting all atoms then it gives the data as appended
below
WFFIL
4 0 0 llmax,ipr,kpot
-10
Dear Prof. Blaha and Wien users,
In wien2k-2011 version, I am facing few problems while running the scf
cycles.
I have two questions in my hand:
1) When I am choosing the non-spin polarized case, and run the -dm and -orb
command with -so, it gives me an error stating
LAPW1 END
LAPW0 END
Dear wien developers and users
When running the calculations for a layered perovskites including both U
value and spin-orbit coupling, I get an error in LAPW2 as LAPW2 crashed.
The error appears something like this on case.dayfile
r6i3n6 5.272u 0.424s 0:05.75 98.9% 0+0k 0+0io 0pf+0w
Dear wien developer and users,
Since few weeks, I am concentrating on the calculations of
spin-polarized iridates with inclusion of spin-orbit coupling. The scf
cycles converges smoothly but there is variation in DOS case. In band
structure, I get the coupled bandstructure for spin-up and
Dear wien2k developers and users,
Since few weeks, I am concentrating on the calculations of
spin-polarized iridates with inclusion of spin-orbit coupling. The guidance
from Prof. Blaha is greatly appreciated for identifying the problem with
initso_lapw and sending me the proper file. That
. So shouldn't it be same? Please explain.*
Sorry for the inconvenience
I will be very grateful to you for explaining this part again.
M. P. Ghimire
On Wed, Apr 11, 2012 at 5:09 PM, Madhav Ghimire ghimire.mpg at gmail.comwrote:
Dear Prof. Blaha,
Thank you very much for your prompt reply
character.
For the DOS we do the same trick. Of course there is only ONE DOS, but we
project out spin-up leading to
a spin-up DOS and the same for spin-dn. Thus we get two different DOS
curves.
Maybe you understand it then.
Am 11.04.2012 10:11, schrieb Madhav Ghimire:
Dear Prof. Blaha,
Thank
Dear wien2k developers and users,
I am running a system which has magnetic phase in spin-polarized mode
with GGA or LSDA and paramagnetic phase in non-spin polarized. With
implementation of LDA+U, this material is supposed to be a magnetic
insulator. In this regard, I want to fix the magnetic
orbitals, nlorb should be 2, and if it is f
orbitals, nlorb should be 3.
Best Regards
Xavier
On 04/18/2012 09:26 AM, Madhav Ghimire wrote:
Dear wien2k users,
I am facing some problems in putting the value of n nlorb and lorb
as provided in userguide.
-9
, 2..HFM
0.1435 0.000U J (Ry) Note: we recommend to use U_eff = U-J
and J=0
0.1435 0.000U J
--
P.S.2: The Hubbard term you are using is quite small (2eV). Is it what you
really need for your system?
On 04/18/2012 01:14 PM, Madhav Ghimire
constraint LDA calculations to determine U (pdf)
Regards
Xavier
On 04/18/2012 01:59 PM, Madhav Ghimire wrote:
Dear Dr. Xavier,
Thank you very much for your prompt reply and for your useful
comments. Now I understand how it works.
For the Platinates or iridates because
Dear Wien users,
I am performing first principle calculation for X2TO3 (where T is 5d
atom) by using wien2k to obtain its band structure, DOS etc. with and
without SOC. I observe the variation of magnetic moments in two T atoms on
the same material especially when SOC is introduced.
This
Dear Wien users,
I performed one calculations with 40 individual atoms in a unit cell.
The scf converges smoothly in parallel mode.
After saving the calculations, when I intend to generate the DOS cases by
invoking x lapw2 -qtl -up -p and x lapw2 -qtl -dn -p, I got the following
running LAPW2 in
Dear all wien developers and users,
I intend to perform the AFM calculation for one of my selected system which
has single Co atoms in unit cell. For this, I generated a supercell with
(2x1x1) which generates 4 Co, 4 Sr and 8 oxygen atoms. With this structure
file, when I initiated the
of the moments w.r.t. the unit cell).
Stefaan
On 5/07/2012 10:15, Madhav Ghimire wrote:
Dear all wien developers and users,
I intend to perform the AFM calculation for one of my selected system
which has single Co atoms in unit cell. For this, I generated a
supercell with (2x1x1) which
Dear Prof. Steefan,
Now my structure is working fine. The absolute direction doesn't matter
to me but of course I am trying to view the picture of spins of the
selected atoms under various AFM configuration like neel, stripe and
zigzag. I mean if I can show the spin up as *? *and spin down as*
to be very large containing
the details of calculations. In that regard, will the replacement of forces
only can solve the problem.
Kindly help me to sort out this problem.
Thank you
M. P. Ghimire
On Mon, Jul 9, 2012 at 4:51 PM, Lyudmila Dobysheva lyuka17 at mail.ru wrote:
07.07.2012 06:26, Madhav
this issue will be higly appreciated.
Thanks in advance
Madhav Ghimire
--
MANA, National Institute for Materials Science (NIMS)
1-1 Namiki, Tsukuba, Ibaraki, Japan
Phone: +81-29-851-3354 (ex.4115)
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this issue will be higly appreciated.
Thanks in advance
Madhav Ghimire
--
MANA, National Institute for Materials Science (NIMS)
1-1 Namiki, Tsukuba, Ibaraki, Japan
Phone: +81-29-851-3354 (ex.4115)
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in case.inm
Am 22.08.2012 04:48, schrieb Madhav Ghimire:
Dear wien users and developers,
I am working on some 3d TM oxides. With a normal scf cycle with or
without inclusion of U value, I got good convergence in energy and charge.
This oxide material is
reported to have a bandgap
-847-491-3996
Research is to see what everybody else has seen, and to think what nobody
else has thought
Albert Szent-Gyorgi
On Aug 21, 2012 9:50 PM, Madhav Ghimire ghimire.mpg at gmail.com wrote:
Dear wien users and developers,
I am working on some 3d TM oxides. With a normal scf
a number of times to plot the band structure but stuck at the
same point.
Should I also mention that this type of error never occured before.
Your suggestions will be very helpful to solve this problem.
Thanks in advance
Madhav Ghimire
-- next part --
An HTML attachment
Dear wien developer and users
I intend to plot the band structure of Sr2IrO4 with inclusion of *spin-orbit
coupling*. In the DOS plot we can observe/plot separate plots and their
nature in both the spin-up and spin down with SOC. But when we come to Band
structure plot through web interface and
Dear Wien2k users,
I am performing AFM calculations using the spin-polarized method
(without using the symmetry operation) and the scf cycles converge without
error. Now after saving the scf file, when I initiated with the DOS
calculations in parallel mode, I got following error given below.
Hi,
It sounds interesting.
Rather me and my group are working on lanthanide based single, doubled and
trilayered perovskites at the moment using functionals like LDA, GGA,
LDA/GGA+U, Hybrid-functional etc. For the purpose we are using wien2k and
FPLO code.
Couples of paper are published on
Madhav Ghimire
NIMS
-
On Thu, Jun 13, 2013 at 4:35 AM, wasim raja Mondal
wasimr.mon...@gmail.comwrote:
Hi oleg
I solved the problem. I am first time using this. Thats why I wanted
some help. correct me if I am wrong. According to me the reason of the
errors are following
in
the simple cubic not with xcrysden. In the init_w2w run, it is showing 10
k-points for band structure calculation. Now the point is that how can I
increase the k-point for band structure calculation?
Regards
wasim
On Thu, Jun 13, 2013 at 10:30 AM, Madhav Ghimire ghimire@gmail.comwrote
..
...
...
I think this lines you have deleted. Keep this line as it is.
I am also waiting for some expert comment.
Regards
wasim
On Thu, Jun 13, 2013 at 11:55 AM, Madhav Ghimire ghimire@gmail.comwrote:
Dear wasim,
Thanks for the immediate response.
Keeping your
Dear wien2wannier users,
I met with an error while performing the spin-orbit coupled
wien2wannier calculations as shown below:
asahi01 banou135/banou135wann w2wsp -so banou135wann
++ w2w for spin-orbit calculation ++
++ Preparing a spin-polarized def file for SO:up ++
forrtl: severe (174):
Dear Robert and wien2k users,
I am creating a surface using structeditor program which required octave
enironment, I came across
sr=makesurface(s,n,ind,depth,vac)
which creates surface for a given unitcell
where: s input structure
n normal vector (in lattice
(3,4,5..) you can create slabs with different thickness.
PS:
On 06/27/2013 03:48 AM, Madhav Ghimire wrote:
Dear Robert and wien2k users,
I am creating a surface using structeditor program which required
octave enironment, I came across
sr=makesurface(s,n,ind,depth,**vac)
which creates
where the 001 direction used to be... Which is
then usually easily fixed by making a bit thicker slab and removing
layers again.
Regards,
Michael Sluydts
Op 27/06/2013 8:44, Madhav Ghimire schreef:
Dear Prof. Blaha,
Thanks.
Using x supercell, I could generate a 001 surface of Fe
Dear wien2k users,
I have some confusion with regard to the DOS and band structure
calculations when we consider spin-orbit coupling (SOC) in strongly
correlated systems.
While perfoming the DOS calculation for spin-polarized case CONSIDERING
SOC, I see the spin up and spin down panel with
which
file
(ii) how to plot the iso-surface of spin-charge density
I will be very glad for your help.
Thanks in advance
Best regards
Madhav Ghimire
--
MANA, Nano-System Theoretical Physics Unit
NIMS, Tsukuba, Japan
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Wien
...@theochem.tuwien.ac.at wrote:
Hi,
You can use XCrysDen, see page 188 of the user's guide:
http://www.wien2k.at/reg_user/textbooks/usersguide.pdf
or run yourself lapw5 (see page 144 of the UG) and then use
a software to plot the data in case.rho
F. Tran
On Sat, 3 Aug 2013, Madhav Ghimire wrote
calculations
Thanks
Madhav Ghimire
--
MANA, Nano-System Theoretical Physics Unit
NIMS, Tsukuba, Japan
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http
for this steps
With thanks
Madhav Ghimire
On Wed, Sep 25, 2013 at 2:32 PM, Peter Blaha
pbl...@theochem.tuwien.ac.atwrote:
I would not do it with scf calculations, but using the force theorem.
Choose a symmetry, in which both magnetization directions can be described
(maybe even
P1).
runsp
.
In order to get the spin moment, using grep :ORB case.scf I obtain the
orbital moment and then subtract it from the net moment.
Can someone confirm if my assumption is correct or we have another way to
obtain the spin moment when SOC is considered.
Thank you in advance
Best regards,
Madhav Ghimire
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