Dear All
I am Ali Allam
I have a question about Band Structure, and and i will be thankful if you help
me
My question is: I want to calculate the band structure of a large phase
The following case.insp was used:
### Figure configuration
5.0 3.0 # paper offset of plot
10.0
Dear Wien2k users and Prof Blaha,
i am doing calculation of multilayer Boron nitride and Graphene. i made their
3x3x1 cell. After initialization, when i started scf cycle, suddenly lapw1
crashed and it giving this error in STDOUT.
LAPW0 END
forrtl: severe (179): Cannot allocate array -
The message tells you everything:
forrtl: severe (179): Cannot allocate array - overflow on array size
calculation.
For this calculation you may need a bigger computer (more RAM), or
use the mpi-parallel version (if you have a corresponding hardware) or
MOST LIKELY: make sure your cell is
: Wednesday, August 8, 2012 1:38 AM
Subject: Re: [Wien] help required
The message tells you everything:
forrtl: severe (179): Cannot allocate array - overflow on array size
calculation.
For this calculation you may need a bigger computer (more RAM), or
use the mpi-parallel version (if you have
Dear Wien Users and Developers,
i am encountered with QTL-B error. Althought UG has that covered in FAQ , there
is slight confusion i'm facingthe case.scf2 has
Energy to separate low and high energystates: -0.38613:NOE : NUMBER OF
ELECTRONS = 212.000:FER : F E R M I -
Dear Wien Users,hi,i'm facing problem in running parallel scf cycle. there's no
actual error msg in the case.dayfile or case.e??? log ; so i'm confused as to
what actually the problem is ! the .machines files which is automatically
generated has this form: granularity:1
extrafine:1
: Samstag, 7. April 2012 15:29
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] help required
Thanks a lot sir Xavier,
Before this i also thinked about this that i don't have denser k mesh thats
why i didn't get correct results.
yeah thats why i am saying to you that band structure giving very
users wien at zeus.theochem.tuwien.ac.at
*Sent:* Saturday, April 7, 2012 8:48 PM
*Subject:* Re: [Wien] help required
I have difficulties to follow your arguments. In your first email you
have mentioned that you did non spin polarized calculations, and now
you are speaking about ferromagnetic
From: Fecher, Gerhard fecher at uni-mainz.de
To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at
Sent: Sunday, April 8, 2012 4:33 PM
Subject: Re: [Wien] help required
did you give the correct Fermi energy for spaghetti ?
did you check e.g. case.scf
list for WIEN2k users wien at zeus.theochem.tuwien.ac.at
Sent: Saturday, April 7, 2012 8:48 PM
Subject: Re: [Wien] help required
I have difficulties to follow your arguments. In your first email you have
mentioned that you did non spin polarized calculations, and now you are
speaking about
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] help required
Dear Dr. Gerhard,
yes i put correct fermi energy for spaghetti.
DOS is zero at Fermi energy.
but band structure shows conducting behaviour. i don't know what is the problem
with band structure.
if you give me any suggestion then i
Arqum Hashmi
*From:* Rocquefelte Xavier.Rocquefelte at cnrs-imn.fr
*To:* A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at
*Sent:* Sunday, April 8, 2012 4:41 PM
*Subject:* Re: [Wien] help required
For the convergency of the DOS you simply have to plot the DOS for
different k
at zeus.theochem.tuwien.ac.at
Sent: Sunday, April 8, 2012 6:36 PM
Subject: Re: [Wien] help required
Just one more comment. For hexagonal systems it is usually required to do not
apply a shift for the k-mesh and to include the gamma point in the DOS
calculation.
In your case, I will check
The band gap estimated from the DOS is always larger than the one
extracted from the band structure (which is more accurate).
To estimate the fundamental band gap you should consider the one deduced
from the band structure.
The difference you observed is certainly due to the existence of a
for WIEN2k users wien at zeus.theochem.tuwien.ac.at
Sent: Saturday, April 7, 2012 7:02 PM
Subject: Re: [Wien] help required
The band gap estimated from the DOS is always larger than the one extracted
from the band structure (which is more accurate).
To estimate the fundamental band gap you
Regrads
Arqum Hashmi
*From:* Rocquefelte Xavier.Rocquefelte at cnrs-imn.fr
*To:* A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at
*Sent:* Saturday, April 7, 2012 7:02 PM
*Subject:* Re: [Wien] help required
The band gap estimated from the DOS is always larger than the one
Dear Wien2k Users
I am doing non spin polarized calculation. In this calculation, DOS and Band
structure are not consistent with each other. DOS shows that it has some band
gap but in band structure it shows that it is metallic. I don't know what is
the problem in this and why DOS and Band
Respected Wien2k users
I am Working on a Binary compound . when I check its Band Gap value from
Analysis 0.526 eV but when I closely monitor the Plot Of Band Gap visually
there is no Gap between conduction and valence band i,e: it is showing zero
Band Gap Value.
What the reason behind this
Assuming that from Analysis you mean experrimental data, and Plot
of Band Gap you mean what Wien2k is giving, the explanation is that
many DFT functionals underestimate experimental band gaps.
If this is not what you mean please explain in more detail and perhaps
someone can help.
2012/3/28
I am Working on a Binary compound . when I check its Band Gap value from
Analysis 0.526 eV but when I closely monitor the Plot Of Band Gap
visually there is no Gap between conduction and valence band i,e: it is
showing zero Band Gap Value.
What the reason behind this difference ?
Assuming
can i get the correct results with this or not?
Very likely: no.
In file case.inorb, i put the value of U and keep allo ther values as
default.
There should be one line per atom to which you want apply U.
In file case.indm, i keep all values as default.
Idem.
Moreover, there is no
Dear Wien2k users,
i calculated oxide material surface calculation with 50 atoms in unit cell. Now
i want to calculate it with LDA+U and this requires two files case.indm,
case.inorb.
In file case.inorb, i put the value of U and keep allo ther values as default.
In file case.indm, i keep all
Dear wien2k user,
in wien2k during scf cycle, how can we see the total charge convergence
i mean? total charge not atom by atom..
please tell me i will be very thankful to you...
Regards
Arqum Hashmi
-- next part --
An HTML attachment was
in wien2k during scf cycle, how can we see the total charge
convergence i mean total charge not atom by atom..
The term 'total charge convergence' usually refers to the :DIS in case.scf.
Stefaan
From: Stefaan Cottenier Stefaan.Cottenier at UGent.be
To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at
Sent: Tuesday, March 20, 2012 12:16 AM
Subject: Re: [Wien] help required
in wien2k during scf cycle, how can we see the total charge
:DIS : CHARGE DISTANCE ( 0.0009012 for atom 43 spin 2) 0.0002113
i can't understand it. it looks like also for individual atoms.
The number at the very right is the total value for the entire unit
cell. The number between brackets is the one for the atom/spin that has
the largest
Subject: Re: [Wien] help required
:DIS : CHARGE DISTANCE ( 0.0009012 for atom 43 spin 2) 0.0002113
i can't understand it. it looks like also for individual atoms.
The number at the very right is the total value for the entire unit cell. The
number between brackets is the one for the atom
grep :RKM case.scf
It will tell you, what the actual RKMax is, which was reduced automatically due
to the
NMATMAX value set during installation of WIEN2k (memory-limitation).
Am 17.03.2012 03:47, schrieb arqum hashmi:
Dear users
previously i asked about one system with 50 atoms in a unit
: Laurence Marks L-marks at northwestern.edu
To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at
Sent: Thursday, March 15, 2012 7:04 PM
Subject: Re: [Wien] help required
Do grep -e :WARN *.scf you will get more information.
---
Professor Laurence Marks
Dear users
previously i asked about one system with 50 atoms in a unit cell. Now i am
runing another system for surface spin polarized calculation with 50 atoms in
unit
cell and after initialization. i start scf calculation with energy and
charge convergence criteria 0.0001.
during scf cycle
Dear users
i am runing one system spin polarized calculation with 50 atoms in unit cell
and after initialization. i start scf calculation with energy and charge
convergence criteria 0.0001.
after that when i checked energy convergence it gives me this output
hashumi at
Arqum Hashmi
*From:* Peter Blaha pblaha at theochem.tuwien.ac.at
*To:* A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at
*Sent:* Wednesday, February 8, 2012 12:09 PM
*Subject:* Re: [Wien] help required
Dear users
i am using wien2k version 11. i used SUSE Linux Enterprise Server 11 (x86_64)
VERSION = 11
PATCHLEVEL = 1
i want to install octave because i want to use structure editor.
please kindly guide me about installation of octave and tell me which of this
versions? is compatible with
-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of arqum hashmi
Sent: Wednesday, February 08, 2012 12:16 PM
To: A Mailing list for WIEN2k users
Subject: [Wien] help required
Dear users
i am new user of wien2k.i want to calculate AFM calculation.i read already
about BCC Cr but that is very simple
and regards
Arqum Hashmi
From: Ghosh SUDDHASATTWA ssghosh at igcar.gov.in
To: 'A Mailing list for WIEN2k users' wien at zeus.theochem.tuwien.ac.at
Sent: Wednesday, February 8, 2012 6:44 PM
Subject: Re: [Wien] help required
Change the equivalent atoms
?vodn? zpr?va
Od: arqum hashmi arqumhashmi at yahoo.com
P?edm?t: Re: [Wien] help required
Datum: 08.2.2012 11:07:24
Thanks Sir,
but i am asking about that matrices which appears in AFM calculation. how i
define that matrices?symmetry operation
From: Tomas Kana kana at seznam.cz
To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at
Sent: Wednesday, February 8, 2012 3:08 AM
Subject: Re: [Wien] help required
Dear Arqum Hashmi,
In my opinion, the rotation is usually identity which means a unity matirx
and you
:* Wednesday, February 8, 2012 3:08 AM
*Subject:* Re: [Wien] help required
Dear Arqum Hashmi,
In my opinion, the rotation is usually identity which means a unity matirx
and you manily need to determine the translation vector that shifts the
spin-up atoms
to spin-down atoms. Like in BCC Chromium
, February 8, 2012 12:09 PM
Subject: Re: [Wien] help required
No, this matrix is NOT always the identity + a translation.
If you are not familiar with symmetry (eg. cannot understand which
symmetry operations would transform in Si the two atoms into each
other), than just forget the AFM option
Dear users
i am new user of wien2k.i want to calculate AFM calculation.i read already
about BCC Cr but that is very simple case. But i dn't know how to find the
proper symetry operation matrices for any case?
My structure is Rohmbohedral and
when i made supercell now it is hexagonal then now how
dear users
please tell me can i calculate supercell, thin film structures and? magnetic
anisotropy using w2web interface? and how i calculate it using GU interface.
because i canot find any options about these things on wien2k GU interface.
i will be very very? thankful to you.
thanks and
Either your struct file has a problem (wrong) or the generated k-mesh for the
bandstructure is wrong.
The case.struct file and k-mesh must be compatible with each other!
Am 01.01.2011 07:38, schrieb Subhra Kulshrestha:
Respected Prof. Blaha and all WIEN2k users,
I, Wish a happy new year to all
Respected Prof. Blaha and all WIEN2k users,
?
I, Wish a happy new year? to all of you.
?
We have computed band structure (BS) of?rare earth compound in B2 (bcc) phase
under pressure.? It shows that the values of p bands (below the fermi level and
respresented by red, green and
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