Dear Wien2k users and developers,
I am trying to calculate the optical properties
including spin orbit coupling for cubic perovskite compound. I have
followed the procedure given in manual for the case of non spin polarized
spin-orbit calculations
run_lapw -so
Dear Wien2k users and developers,
I am trying the supercell calculations, l created the
supercell structure file and replaced one of the atom with Bi. I have some
query regarding this, how to replace an atom with particular valency (Bi+5.
Bi+3).
Please help me regarding this.
Dear wien2k users and developers,
I am working on the 2d-Fermi surface plots by using the package
wien2dfsdx. I installed it (including opendx, plotgenc), and reproduced the
example file. Now i am trying to reproduce the 2D Fermi surface for known
compound LaFePO.
I have
Dear Prof. Peter Blaha, and wien2k users,
Thank you Prof. Stefaan sir, it is so helpful for me.
Thanking you
On Wed, Mar 19, 2014 at 4:25 PM, Stefaan Cottenier <
stefaan.cotten...@ugent.be> wrote:
>
> I am doing So calculations for spin polarized system, While initializing
>
Dear Prof. Peter Blaha, and wien2k users,
I am doing So calculations for spin polarized system, While
initializing so calculations (initso_lapw) it will ask for the kpoints, i
gave 500 kpoints and proceeded for the calculations. The calculations are
completed without any error, if i w
ou have for your doped systems. Create a new
> case and copy the .struct from the reference case. Dope this by changing
> one Fe into whatever. Then do all calculations in the reference case and
> the doped one with equal parameters (RMT's, k-mesh ...).
>
>
> Am 12.11.2013
Dear wien2k users and developers,
I am working on Heusler alloys, i am trying to create
the supercell then dope with some element. I created 2x2x2 supercell, then
it is lowering the symmetry and changing the space group (giving the
lattice type P, B..). Is it possible to be i
ce?
>
> Oleg
> On 2013-10-15 1:40 AM, "Shwetha Gummula"
> wrote:
>
>> Dear wine2k users and developers,
>>Thank you Prof. Sheikh Jamil Ahmed sir, and Prof. Peter Blaha
>> sir, these explanations are so helpful for me. I can able to split the
>
Dear wien2k users and developers,
Small correction to previous mail, structure is saving in
case.struct file only.
Thanking you
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Dear wine2k users and developers,
Thank you Prof. Sheikh Jamil Ahmed sir, and Prof. Peter Blaha
sir, these explanations are so helpful for me. I can able to split the
atoms now by selecting the lattice type. In the w2web page i have selected
the lattice type as B, it enable the split opt
Dear Wien2k users and developers,
I want to calculate the Born effective charges by using the
BerryPI code which is in interface with the wien2k. I have successfully
installed and ran the examples. In order to calculate the Born effective
charges of particular atom in particular directio
Dear Prof. Peter Blaha sir,
Thank you sir for your suggestion. Now it is working fine.
Thanking you
regards,
G.Shwetha
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Thank you Prof. Peter Blaha sir and Prof. Gavin Abo sir, for all your
suggestions. I installed WIEN2k 12 version. Now it created case.inso
correctly given below.
WFFIL
4 0 0 llmax,ipr,kpot
-10 1.5Emin, Emax
0 0 1 h,k,l (direction of
Dear Gavin Abo sir,
Thank you for your reply sir, i just want to create vacancy so i
removed the atom next to the atom2. Is it correct procedure sir, is there
any other way.
Thanking you
Regards
G.Shwetha
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Dear Stefaan sir,
Thank you sir for your reply. I accepted the new nn, spacegroup files, i
did instgen_lapw and i accepted the new case.inst file after initialization
but still I am getting same error.
Thanking you
Regards
G.Shwetha
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Dear Stefan sir,
Thank you for your reply sir. But i have some doubt, in the
initialization process it is giving error like shown below, after this
initializing (error) can i run instgen_lapw and accept the new case.inst
file and i can proceed for further calculations.
i have proceded a
Dear Prof. Peter Blaha & WIEN2k Users,
I am doing supercell calculations for the
orthorhombic system of ABC3 type with space group cmmm (65). I created
supercell of 2x1x1, (A-2, B-2, C-6 elements created) i removed one element
(B1) in order to create vacancy and i replaced o
Dear Prof. Peter Blaha & WIEN2k Users,
I am doing spin-orbit calculations for the orthorhombic system.
I am using the wien2k 11 version. I have applied spin orbit coupling for
all the elements (default), case.inso file is showing like this
WFFIL
4 0 0 llmax,ipr,kpot
tmp/$USER/wien2k/`
>>
>> because the following in the script might have problems with "mktemp -d
>> -p" in the SCRATCH variable:
>>
>> mkdir -p $SCRATCH
>>
>> and
>>
>> rm -rf $SCRATCH
>>
>>
>> On 3/9/2012 2:51 AM,
o teach you the meaning
> of each line.
>
> Am 09.03.2012 05:44, schrieb shwetha gummula:
>
>> Dear Prof. Peter Blaha and Wien2k users,
>>
>> We are trying to submit k-point parallelization jobs to HPC
>> through script file (qsub case.sh). It is showing job ID
2012 at 9:33 PM, shwetha gummula
wrote:
>
>
> On Tue, Mar 6, 2012 at 8:01 PM, pascal boulet univ-amu.fr>wrote:
>
>> Dear G.Shwetha ,
>>
>> I might be wrong but the command in TiN.sh to submit the calculation
>> looks wrong.
>> My feeling is that you sh
ROOT run_lapw -p -NI -ec .001 -I
>
> Best regards
> Pascal
>
> On 06/03/2012 10:27, shwetha gummula wrote:
> > Dear P.Blaha and Wien2k Users,
> >
> > We are using WIEN2k 11.1 on Red Hat 5.6 version in our HPC.
> > We have Intel 10 version Fortran com
Dear P.Blaha and Wien2k Users,
We are using WIEN2k 11.1 on Red Hat 5.6 version in our HPC. We
have Intel 10 version Fortran compiler in our machine. We are trying to
submit the job using the PBS Script file for k-point parallelization. When
we submitting the job using qsub case.sh, it i
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