Dear Rourke,
Is it possible to calculate angle dependent dHvA frequencies with SKEAF
code.
At the time of initialization of calculation it tis taking default Theta as
zero degree. I need to get the frequencies from 0 degree to 90 degree in
step of 10 degree. Is it possible?
Thanking you.
n mpi case: make rp; make cp
>
>
> Thanks for the report
>
> Regards
>
>
> On 10/16/19 12:12 PM, Peter Blaha wrote:
> > I can only try to reproduce your problem.
> >
> > Please send me your struct file and the case.klist_band file where the
> > pro
2811.html
> [6]
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18527.html
>
> On 10/14/2019 6:30 AM, Peram sreenivasa reddy wrote:
>
> Dear Wien2k,
>
> Recently i am facing an error while running x irrep -up and x irrep -dn
> commands.
> The error is &qu
Dear Wien2k,
Recently i am facing an error while running x irrep -up and x irrep -dn
commands.
The error is "rotkv: cannot find (k+K)inv(Ri)"
The SCF is completed quite well. But facing problem to get the band
structure.
The upirrep.def file is showing as below
5, 'FM.irrepup',
Hi,
the following link will useful.
https://www.mail-archive.com/search?q=Error+while+running+band+structure+SP%2BSO+case+in+parallel=wien%40zeus.theochem.tuwien.ac.at
On Tue, Apr 16, 2019 at 10:14 AM Gavin Abo wrote:
> Sorry, too busy at the moment to search in the mailing list archive
>
Dear Wien2k,
I have successfully completed scf, band and dos calculations with AFM+SOC+U.
The flow of commands to initiate the wannier90 calculations are
> (init_w2w) options: -up -so
> (x) kgen -fbz
> (x) wannier90 -pp
> (x) lapw1 -up -orb -p
> (x) lapw1 -dn -orb -p
> (x) lapwso -up -orb -p
>
/msg18243.html
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16889.html
>
>
> On 3/18/2019 9:32 PM, Peram sreenivasa reddy wrote:
>
> Dear Wien2k,
>
> I am trying to get the DOS for a system which i included -so and -orb.
> My scf calculation success
Dear Wien2k,
I am trying to get the DOS for a system which i included -so and -orb.
My scf calculation successfully completed with "runsp_lapw -so -orb -ec
0.01 -p".
I tried "x lapw2 -qtl -so -orb -up -p". It is ended with an error
"ERROR: -qtl and -orb switches are not compatible
Unmatched
Dear Wien2K,
I am working on magnetic metallic systems which are having Mn atoms, which
are responsible for magnetic nature in these systems. As these compounds
are metallic in nature the arrived magnetism is due to the itinerant
electrons. Here i just want to know the number of electrons in
Dear Wien2k and XCrySDen,
I am working on FCC compounds (which have four atoms in a unit cell) with
Wien2k code. To get Fermi surface i used 44x 44x 44 K-mesh, which will
create 2168 k points in the Brillouin Zone. With this number of K points, i
get smooth Fermi surfaces.
After this, i created
d from a band structure
> calculation and the rigid-muffin-tin approx.
>
> On 06/22/2016 05:53 AM, Peram sreenivasa reddy wrote:
>
>> Dear WIEN2k,
>>
>> Is it possible to calculate McMillan-Hopfield parameter directly with
>> WIEN2k, which is used to calcul
Dear WIEN2k,
Is it possible to calculate McMillan-Hopfield parameter directly with
WIEN2k, which is used to calculate electron-phonon coupling of a
particular superconducting material as given in PHYSICAL REVIEW B 74,
184519 (2006).
I searched in the user guide. But there is no use.
Thanking
>
> Dear WIEN2k,
>
> I am working on six cubic metallic systems. I did total energy
> calculations with including spin-orbit coupling and without including
> spin-orbit coupling. The energy difference between these two type of
> calculations is 0.70188367 Ry, 0.83293372 Ry, 0.96565226 Ry,
Dear WIEN2k,
I am working on six cubic metallic systems. I did total energy calculations
with including spin-orbit coupling and without including spin-orbit
coupling. The energy difference between these two type of calculations is
0.70188367 Ry, 0.83293372 Ry, 0.96565226 Ry, 0.8189581 Ry,
Dear wien2k,
I facing some problem while the installation of criti2 program. I
downloaded the program form
https://github.com/aoterodelaroza/critic2
At the time of installation i am facing error as given bellow. Any body
have experience with these type of errors.
ifort
2AM +0530, Peram sreenivasa reddy wrote:
> > Dear Wien2k,
> >
> > I am working on a magnetic compound of X2YZ type. I am trying to find the
> > charge flow between the elements. From the previous mailing list i found
> > that *X aim *can be useful to find the Bader charge fr
Dear Wien2k,
I am getting error while calculating band structure in spin orbit case for
a magnetic material.
Here are the commands.
For scf calculations i gave the following command
*runsp_lapw -so -ec 0.01 -p*
It completed successfully.
After that i created case.klist_band and i gave Ef
Dear Wien2k,
I am working on the Heusler compound. My compound is like X2YZ type. In
the density of states (DOS) calculations i got the values as bellow at the
fermi level.
for total compound (X2YZ) 30.95 (states/Ry)
For X 16.49 (States/Ry)
For Y
Dear Wien2k.
I am working on the Heusler (X2YZ) compounds. I want to
generate different AFM structure (111, 110 and 100) files such that the
direction of the Y atom layers should be in along x, along Y and along Z
directions. Is it possible?
Please give suggestions.
Thank you in
Dear Wien2K,
I am trying to do AFM calculations. I followed the user
guide to set the AFM calculations. I got some error. Here i am giving the
step by step information.
1. first i run init_lapw up to lstart in magnetic case. After that i copied
my case.struct to
Dear WIEN2k,
I am working on a magnetic compound. I got the total magnetic moment and
each atom contribution to that magnetic moment.
Now i want to calculate the orbital contributed magnetic moment as reported
in table.1 of the following reference.
sreenivasa reddy wrote:
Dear WIEN2k,
I am working on a magnetic compound. I got the total magnetic moment and
each atom contribution to that magnetic moment.
Now i want to calculate the orbital contributed magnetic moment as
reported in table.1 of the following reference.
https
Dear WIEN2k,
Stoner criteria is IN(EF)/= 1.
In this N(EF) is density of states value at the Fermi level and I is the
Stoner parameter.
I want to know how to calculate this Stoner parameter from first principles
calculations.
Thank you in advance.
___
of the
metal atom in the structure. Then you know the DOS value and you can use
it for further calculation.
1 Nisan 2014 Salı tarihinde, Peram sreenivasa reddy
peramsreeni...@gmail.com yazdı:
Dear WIEN2k,
Stoner criteria is IN(EF)/= 1.
In this N(EF) is density of states value at the Fermi level
://dx.doi.org/10.1103/PhysRevB.74.014416 (page 3),
http://www.wien2k.at/reg_user/mailing_list/wien-digest.
archive/summary_2002_II (search keyword stoner for the post by Mazin)].
On 4/1/2014 8:39 AM, Peram sreenivasa reddy wrote:
Dear WIEN2k,
Stoner criteria is IN(EF)/= 1.
In this N(EF
.
On 03/29/2014 01:17 PM, Peram sreenivasa reddy wrote:
Dear WIEN2k,
I am working on magnetic compound. For my system i
got total magnetic moment 1.95 bohr magneton. Now i want to do fixed
spin moment calculations.
My quires are
1). To do fixed spin moment
Dear WIEN2k,
I am working on magnetic compound. For my system i got
total magnetic moment 1.95 bohr magneton. Now i want to do fixed spin
moment calculations.
My quires are
1). To do fixed spin moment calculations, first i have to initiate the
calculations in spin
Dear Sir,
Thank you very much for your replay.
On Sat, Mar 29, 2014 at 5:55 PM, t...@theochem.tuwien.ac.at wrote:
Yes, this is the correct procedure.
On Sat, 29 Mar 2014, Peram sreenivasa reddy wrote:
Dear WIEN2k,
I am working on magnetic compound. For my system i
08:19 AM, Peram sreenivasa reddy wrote:
Dear Prof. Peter Blaha,
I initiated the calculations in magnetic case.
After initiating the calculations i gave run command as runfsm_lapw -m
1.95 -ec 0.01.
In my case.scf file i got the magnetic moment value as 1.95 bohr
magneton as i was gaven
Dear Peter Blaha,
Thank you very much for your replay. I will get back to you with my results
after using this command.
Thanking you ..
On Wed, Mar 5, 2014 at 11:59 AM, Peter Blaha
pbl...@theochem.tuwien.ac.atwrote:
runfsm -m XX
Am 05.03.2014 06:56, schrieb Peram sreenivasa reddy:
Dear
Dear Wien2k,
I want to run spin orbit calculations in magnetic case to
my system (XY2Z2-type, tetragonal).
scf completed successfully. But when i tried to run band i got error. My
commands are..
x lapw1 -band -up
x lapw1 -band -dn
x lapwso -band -up
x lapwso -band -dn
when i
Dear Wien2k,
I am trying to run SO in magnetic case. In non-magnetic
case SO completed with out any error. In magnetic case i got error like
below when i run runsp_lapw -so.
LAPW0 END
LAPW1 END
LAPW1 END
LAPWSO END
L2main - QTL-B Error
After this i checked all error files
Dear users,
Is it possible to generate crystal structure with Wien2k
which one have both centro symmetric (CS) type and Noncentro symmetric
(NCS) type?.
In both cases the positions of one atom are coinciding the positions of
other atom. Is it possible to generate crystal
Dear users,
I got error like below while running SO calculation. Can i
know how to rectify it.
LAPW0 END
LAPW1 END
LAPW1 END
LAPWSO END
L2main - QTL-B Error
Thank you in advance...
___
Wien mailing list
Dear Ghosh and Stefaan,
Thank you very much for your replay. I completed SO for non magnetic case.
Now i want to run SO in magnetic case. This error came while running in
Magnetic case.
Dear Ghosh sir, I tried your commands. Still same error is coming.
On Tue, May 28, 2013 at 5:19 PM, Stefaan
-boun...@zeus.theochem.tuwien.ac.at [mailto:
wien-boun...@zeus.theochem.tuwien.ac.at] *On Behalf Of *Peram sreenivasa
reddy
*Sent:* Tuesday, May 28, 2013 5:33 PM
*To:* A Mailing list for WIEN2k users
*Subject:* Re: [Wien] Problem in SO calculation
** **
Dear Ghosh and Stefaan,
Thank
certainly in the format of your case.inso or
similar. You should probably attached your struct file and someone
else can help you.
N.B., -ec 0.01 is not really useful in most cases, I suggest just
using -ec 0.0001 -cc 0.0001.
On Tue, May 28, 2013 at 7:44 AM, Peram sreenivasa reddy
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