This is only for testing. Plz ignore it.
On Sat, May 14, 2016 at 12:44 AM, saurabh samant <saurabhsama...@gmail.com>
wrote:
> This is only for testing, Plz ignore it.
>
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This is only for testing, Plz ignore it.
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Dear WIEN2k users
I have done a GGA+U+SO calculation. After its convergence, calculated dos
followed by bandstructure successfully. Sir, after that I again tried to
calculate dos after bandstructure. For that I have done *x kgen* followed
by *runsp_lapw -orb -so -p -NI* but I got the following
Dear WIEN2k users,
In paper " S. Sarkar, M.D. Raychaudhry, I. Dasgupta and T. Saha-Dasgupta
Phys. Rev. B 80, 201101 (R) (2009). " Ueff for Fe and Cr is 1.6 eV and 0.7
respectively for compound FeCr2S4. In another paper " K. Ramaswamy, H.
Sims, R.K. Gupta, D. Kumar, W.H. Butler, A. Gupta, Chem.
effect of spin-orbit
interaction (for e.g. magnetization in 001 direction) on the anisotropy of
optical properties. Piz explain.
Thanking You,
Yours sincerely
Saurabh Samant
Ph.D.candidate
NIT Raipur
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Dear WIEN2k users,
I am doing a spin-polarized mBJ calculation with SO as given in UG. After
the calculation converged successfully, I was trying to plot the
bandstructure after creatiing klist_band by giving the following command:
x lapw1 -band -up -c which gave the following error in
Thank you Gavin abo sir, the problem is resolved by your suggestion.
Saurabh Samant
On Sun, May 10, 2015 at 10:16 PM, Gavin Abo gs...@crimson.ua.edu wrote:
Your scf calculation is probably non-complex, so you have to remove the
'-c'.
On 5/10/2015 10:24 AM, saurabh samant wrote:
Dear
Respected Prof. Blaha and Gavin Abo sir,
I followed your suggestions and problem is resolved.
Thanking you again for helping me out.
Yours sincerely,
Saurabh Samant
On Tue, Apr 28, 2015 at 11:57 PM, Gavin Abo gs...@crimson.ua.edu wrote:
Remove -orb from the 'x lapw1' steps:
http
for your help and directions.
Thanking You,
Yours sincerely
Saurabh Samant
On Tue, Apr 28, 2015 at 10:48 PM, Peter Blaha pbl...@theochem.tuwien.ac.at
wrote:
How did you create the bandstructure plot ? Please describe the sequence
of commands.
It looks as if you did not plot the spin-orbit
R M I - ENERGY(TETRAH.M.)= 0.4334836163
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.4336395010
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.4336395010
Sir, looking forward for your help to fix this problem.
With regards,
Saurabh Samant
Ph.D. candidate
NIT Raipur
On Tue, Apr 28, 2015 at 12:35
Dear Gavin Abo sir,
Thanx for the valuable information. It would definitely help many users.
Thanking You,
Yours sincerely
Saurabh Samanta
Ph.D. candidate
Physics Dept.
NIT Raipur
On Tue, Apr 7, 2015 at 11:32 AM, Gavin Abo gs...@crimson.ua.edu wrote:
FYI, it looks like Intel is offering free
the modified path in linker flags and .bashrc file during
installation. But during compilation it says ifort not found. So, is
this the workable way. If yes, then plz help to figure out the mistake
I am doing.
Thanking You,
Yours sincerely,
Saurabh Samant
Ph.D. candidate
: MAGNETIC MOMENT IN SPHERE 5=2.95381
:MMI005: MAGNETIC MOMENT IN SPHERE 5=2.96169
:MMI005: MAGNETIC MOMENT IN SPHERE 5=2.95827
:MMI005: MAGNETIC MOMENT IN SPHERE 5=2.95478
[saurabh@saurabh FeU]$
With regards,
Saurabh Samant
On Tue, Mar 3, 2015 at 4:31 PM
iterations. Plz give any suggestions regarding this. I am also
sending dayfile of first few iterations.
With regards,
Saurabh Samant
FeU.struct
Description: Binary data
FeU.dayfile
Description: Binary data
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Dear Tran Sir,
I have read the method. I am finding it much difficult to comprehend
specially how and why to modify the input files after creating the
supercell. Plz explain if possible.
Thanking you,
Yours sincerely
Saurabh Samant
Ph.D. candidate
Dear WIEN2k users,
Is there a way to calculate Ueff of LDA+U from ab-initio calculations.
Plz explain.
With regards
Saurabh Samant
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Dear WIEN2k users,
Is it possible to restart the SCF calculation from the same point
after sudden power off. If yes, please explain how to do it.
Thanking you,
Yours sincerely,
Saurabh Samant
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http
Dear WIEN2k developers and users,
How can we identify different atoms from electron density curves
plotted by rhoplot?
Thanking you,
Saurabh Samant
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and 4S orbitals (-7 to -26 Ry).
Thanking you,
yours sincerely,
Saurabh Samant
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sincerely,
Saurabh Samant
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Dear WIEN2k developers users,
I have learned from the mailing-list that for spin-orbit we get the mixed
spin bandstructure. But for the DOS we get the spinup spindn plot
separately.
Then how can we get the mixed spin dosplot to compare with the
bandstructure.
Thanking you,
Yours sincerely
Dear Kim Kyoo,
Thanx for clearing my understanding to solve the problem.
Saurabh Samant
On Tue, Oct 22, 2013 at 5:38 AM, Kim Kyoo k...@postech.ac.kr wrote:
Drar Saurabh,
I think you already got what you want by running: (note x lapwso -h
tells there's no -dn option, -up indicates spin
FORM:unformatted
OPEN FAILED
0.002u 0.005s 0:00.00 0.0%0+0k 0+0io 0pf+0w
[saurabh@saurabh ni]$
Sir, plz help to remove the problem.
Thanking you,
Saurabh Samant
On Mon, Oct 21, 2013 at 12:31 PM, Peter Blaha
pbl...@theochem.tuwien.ac.atwrote:
You probably plotted the bandstructure
:
Plz help to remove the problem.
Thanking you,
Yours sincerely
Saurabh Samant
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Dear Gavin Abo
It worked as you suggested. Thanks for your information.
With regards
Saurabh Samant
On 10/6/13, Gavin Abo gs...@crimson.ua.edu wrote:
It looks like others did SO, then mBJ to get around this error:
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-February/016255.html
version otherwise help me to solve the problem.
Thanking you,
Saurabh Samanta
On 10/7/13, saurabh samant saurabhsama...@gmail.com wrote:
Dear Gavin Abo
It worked as you suggested. Thanks for your information.
With regards
Saurabh Samant
On 10/6/13, Gavin Abo gs...@crimson.ua.edu wrote
force w.r.t Global cartesian coordinates :FCA
3. Total force w.r.t Global coordinate system :FGL
Thanking you,
Saurabh Samant
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Dear WIEN2k developers users,
I have done a energy convergence test to find the best RmtKmax and k-mesh
for a wide gap semiconductor by following DFT and the family of LAPW
methods: a step by step introduction by S.Cottenier whose graph I am
attaching with.
Are 500 kpoints (whole of BZ) and
On Sun, Sep 29, 2013 at 6:04 PM, saurabh samant saurabhsama...@gmail.comwrote:
Dear WIEN2k developers users,
I have done a energy convergence test to find the best RmtKmax and k-mesh
for a wide gap semiconductor by following DFT and the family of LAPW
methods: a step by step introduction
Dear Prof. Blaha and WIEN2k users
I am using WIEN2k 12.1 version. I had compiled through
intel_compser_xe_2013.5.192.
I had done the calculations of a spinel compound succesfully with GGA. But
while doing the calculations with mBJ while running mbj SCF I got the
following error:
[saurabh@saurabh
Dear WIEN2k authors and users,
Plz refer to case.inst file of Zn in pg. 84 of UG 12.1 version. In line 3
first column gives the principal quantum no., second column gives the
relativistic quantum no. which refers to a particular set of of orbital
quantum no. and spin quantum no. For example
Dear Peter Blaha WIEN2k users,
I am using WIEN2k 12.1 version. During initialization through w2web while
viewing outputsgroup we can accept either the case.struct file generated by
sgroup (which changes the position coordinates of the atoms in the
primitive cell) or keep our original file.
Dear Peter Blaha WIEN2k users,
This is to enquire that if WIEN2k_12.1 provides tool for ploting reflectance.
Thanking you,
Yours sincerely,
Saurabh Samanta.
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SRC_mixer.tar.gz and reinstall it.
Or recompile mixer with -O0 (no optimization),
I have no other advise, since your struct file runs perfectly on all our
computers.
On 04/26/2013 01:08 PM, saurabh samant wrote:
Dear Prof. Blaha wien 2k users,
I did as per the suggestions of Prof
Dear Peter Blaha Wien 2k users,
While doing calculations for spinel ZnAl2O4 (ref. solid state sciences
13 (2011) 1638-1648),
whose struct file I am sending below I got an ROTDEF error in mixer.
error. Plz help.
znal2o4
F LATTICE,NONEQUIV.ATOMS: 3227_Fd-3m
MODE OF CALC=RELA unit=ang
15.289969
Dear Prof. Blaha Wien2k users
I am attaching a struct.file of spinel ZnAl2O4. I got a ROTDEF error
in mixer.error.
Plz help
Saurabh Samanta
Ph.D.student
znal2o4.struct
Description: Binary data
mixer.error
Description: Binary data
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Dear Prof. Blaha wien 2k users,
I did as per the suggestions of Prof. Cottenier but I still got ROTDEF
error after initializing and running SCF in terminal. Any file you
want to look into I will send.
LAPW0 END
LAPW1 END
LAPW2 END
CORE END
ROTDEF - Error
stop error
Thanking you
Saurabh
On 4/26/13, saurabh samant saurabhsama...@gmail.com wrote:
Dear Prof. Blaha wien 2k users,
I did as per the suggestions of Prof. Cottenier but I still got ROTDEF
error after initializing and running SCF in terminal. Any file you
want to look into I will send.
LAPW0 END
LAPW1 END
LAPW2
init_lapw in w2web, you must click on ALL buttons, and do not
leave out
some of them.
Am 24.04.2013 11:11, schrieb saurabh samant:
Thanks all for suggestions, but if there is no symmetry operations
found as Prof. Marks has pointed, how it has been run by Mr. Gaven and
if it has been run by Mr
On 4/25/13, Lyudmila Dobysheva lyuk...@mail.ru wrote:
25.04.2013 10:45, saurabh samant wrote:
On 4/25/13, Peter Blaha pbl...@theochem.tuwien.ac.at wrote:
During init_lapw the program symmetry should write a new structfile
case.struct_st which contains the symmetry operations.
init_lapw
Dear Peter Blaha Wien2k users
I was trying to reproduce the results of hcp Cd from DFT Family Of
LAPW methods: a step by step intoduction by S. Cottenier pg 36. The
following struct.file is created by giving input: no. of inequivalent
atoms = 1, latt. const.= 5.63, 5.63, 10.61(bohr), 90, 90 ,120
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