that
has the most negative total energy (:ENE in case.scf).
F. Tran
On Thu, 21 Jan 2016, Bin Shao wrote:
Dear all,
I need to do GGA+U+SOC calculation with 3d and 4/5d atoms. I found that the
results with different sequence of doing +U and SOC were different, i.e., if
you first do +U calculation
Both mBJ and unmodified BJ are potentials.
For the 2nd second, I would just say: use the potential
which leads to results that are the most pleasing.
On Fri, 15 Jan 2016, delamora wrote:
Thank you Dr. Tran,
In the setting of the mBJ I used;
init_mbj
Which has different
ximum (grep for :BAN8: in case.scf). If not
there is something wrong in your calculations.
F. Tran
On Thu, 14 Jan 2016, delamora wrote:
WIEN2k users,
I am trying the mBJ potential and the Unmodified BJ potential, so I
took NaCl as an example, so I get for the gap;
without BJ:
yes
On Fri, 8 Jan 2016, Bruno Landeros wrote:
Dear Wien2k users:
When a minimization of internal parameters is carried out by using the
command
run_lawp -min -dftd3
Does the final TOTAL ENERGY reported at the case.scf file include the DFTD3
correction for the energy?
Thanks in advance,
http://www.wien2k.at/reg_user/textbooks/DFT_and_LAPW_2nd.pdf
On Sat, 26 Dec 2015, Tarek Hammad wrote:
Dear all
Is it possible to find more explaination of file case.in1 than described in the
userguide??
Thanks a lot.
Dr. Tarek Hammad.
___
Wien mai
Yes, initialization is necessary only for the lattice.
On Fri, 25 Dec 2015, emami seyyed amir abbas wrote:
Dear users
I am trying to run mBJ+SO for a cubic structure. Also i need to investigate the
effect of lattice change on its magnetic properties. As i know for GGA
calculation, i can just
Indeed, forces are not implemented for hybrid functionals. Also not for
SOC. So, no relaxation of atomic positions is possible.
On Thu, 24 Dec 2015, kadda AMARA wrote:
so much the better it is very cold here !!!
(correct me if I am wrong)
relaxation of atomic positions is possible only for func
Hi,
For graphene, you need to add vacuum in the z-direction in order to
avoid interactions between the periodically repeated monolayers.
Maybe the vacuum that you used is not large enough.
F. Tran
On Tue, 22 Dec 2015, Islam, Md F wrote:
Hi,
I am trying to do a bandstructure calculation
mp/22/11/10.1063/1.524800
http://journals.aps.org/prb/abstract/10.1103/PhysRevB.26.4571
Actually, for which reason do you need details of the potential?
F. Tran
On Mon, 14 Dec 2015, Tuan Vu wrote:
Dear Prof. F. Tran
The links on the site, we did not find detailed information on the constru
Yes it is.
On Mon, 21 Dec 2015, kadda AMARA wrote:
Hi,
Does anyone know if the YS-PBE0(alpha = 0.25) based on the PBEsol is
equivalent to HSEsol ?
best regards
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I don' fully understand you explanantions. Finally, are the results
with the two different case.in0_grr the same?
On Sat, 19 Dec 2015, shima pourrad wrote:
Dear Tran
I ran the calculations with “i 200” to increase the default iterations, but I
don’t know why my second calculation lea
ith dstart or from previous PBE calculation.
Then, if the calculation seems to converge, I switch back to default
parameters in case.inm to reach convergence a little bit faster.
F. Tran
On Wed, 16 Dec 2015, shima pourrad wrote:
Dear F.Tran
I appreciate a lot because of your explanation.
quot;
So, I don't understand why you got two different results.
Can you show us the input files case.in0 and case.in0_grr
that you used for the two calculations?
F. Tran
On Mon, 14 Dec 2015, shima pourrad wrote:
Dear P.Blaha and F.Tran and Wie
I've just made it does not matter which one
of these two is specified in case.in0_grr:
"EX_GRR EC_NONE VX_GRR VC_NONE"
"EX_GRR VX_GRR"
So, I don't understand why you got two different results.
Can you show us the input files case.in0 and case.in0_grr
that you used fo
orbup/dn
3) run LDA+U with -orbc instead of -orb
4) save the contrained calculation when it is finished
4) run LDA+U or mBJ as usual.
The struct and dmat files of a recent LDA+U calculation on FeO are
attached.
F. Tran
On Thu, 10 Dec 2015, John McLeod wrote:
Hello all,
I tried to calculate the
n LDA+U or mBJ as usual.
The struct and dmat files of a recent LDA+U calculation on FeO are
attached.
F. Tran
On Thu, 10 Dec 2015, John McLeod wrote:
Hello all,
I tried to calculate the electronic structure of FeO using mBJ.
1. I took the cubic FeO structure, made a 2x2x2 primitive supercell,
What does "manually" mean? If it means band structure plotting, then
probably the VBM and/or CBM is not along the path in the Brillouin zone
that you chose.
F. Tran
On Thu, 10 Dec 2015, Muhammad Sajjad wrote:
I selected 2000 k-points. grep GAP *.scf gives 0.923 eV while manually I
If your k-mesh is not dense enough such that there is no k-point
at the VBM and/or CBM or close to, then :GAP will be larger than
the band gap from a band structure.
F. Tran
On Wed, 9 Dec 2015, Muhammad Sajjad wrote:
Dear AllDoes the command "grep GAP *.scf" gives correct band gap
ably the
thesis from P. Dufek that we have only as a hard copy (no PDF).
F. Tran
On Wed, 9 Dec 2015, Tuan Vu wrote:
Dear All
I just read paper “Computation of Materials Properties at the Atomic Scale //
Karlheinz Schwarz 2015” (4.2. The choice of the potential) and User's Guide
(
-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg11341.html
F. Tran
On Tue, 8 Dec 2015, Bruno Landeros wrote:
I found in a 2014 mail that there was a problem with the dftd3 executable
for the computation of forces.
Does anyone know if this problem was solved with the last release of the
dftd3
Hi,
Do you have also a proper case.indm(c) for lapwdm? Are you sure that the
orb and lapwdm packages were executed (check :log or case.dayfile)?
The best is maybe that you attach case.scf such that we can see what's
going on.
F. Tran
On Sun, 29 Nov 2015, Jihoon Park wrote:
Dear Dr. Tra
Did you adapt natorb, iatom, etc. to your particular case?
Also, 0.07 Ry is a very small U which is one order of
magnitude smaller than usual values.
F. Tran
On Thu, 26 Nov 2015, Jihoon Park wrote:
Dear users,
This is my case.inorb file.
1 2 0 nmod, natorb
Did you use run calculation with the -orb flag: runsp_lapw -orb
On Wed, 25 Nov 2015, Jihoon Park wrote:
Dear users,
I have tried to add GGA+U with different U values, but always get the same
total energies.
The steps that I did are as follows:
1. Do spin-polarized calculation.
2. setup spin-o
I will try to make
more clear.
F. Tran
Your explanation is perfectly clear. I think I understand now what
caused my confusion. IMHO there is a mistake in userguide on page 126,
Table 7.3: XC shortcut-switches. It shows that alternative to XC_MBJ is
EX_LDA EC_LDA VX_MBJ VC_MBJ.
So when I tried
arameters were calibrated such that the mBJLDA potential
reproduces at best the experimental band gaps. The energy was not
used at all in this procedure.
If my explanations are too complicated, then I will try to make
more clear.
F. Tran
On Tue, 24 Nov 2015, Pavel Ondračka wrote:
Dear Wi
Hi,
No. :MM is only the spin component. The total is :MM + :ORB
F. Tran
On Fri, 20 Nov 2015, Madhav Ghimire wrote:
Dear all,
I have been working on 5d systems . Since the atoms bears strong
spin-orbit coupling, I performed the DFT calculations considering SOC
effects.
I assume that
with respect
to PBE.
F. Tran
On Fri, 13 Nov 2015, Brik Hamida wrote:
Hi
Im working on electronic structure of monolayer material. I used GGA and MBJ
approaches and the obtained gap is very small in comparaison with
the experimental result. In the useeguide of wien2k , the authors note tha
Bonjour,
oui pourquoi pas. Neanmoins, il n'est pas sure que MBJ donne des
resultats plus corrects que PBE. Il faut faire une recherche
bibliographique. Cet article est peut-etre interessant:
http://journals.aps.org/prb/abstract/10.1103/PhysRevB.87.045103
F. Tran
On Wed, 11 Nov 2015, Sameh
Hi,
This is MnO.struct which corresponds to AFM II.
In xcrysden you can increase the number of units shown
on the screen with Shift-n.
Xcrysden can also write the lattice vectors (in file .xsf with
"Save XSF Structure").
F. Tran
On Thu, 5 Nov 2015, Manish Jain wrote:
Dear WI
There is one blank too much before the "10" and "-10". In the code, the
reading is done with the format (I3,I2), so it should be:
0 0 4 0 ... 9 9 -9 9 10 0 10 1-10 1 10 2-10 2 ... 1010-1010
F. Tran
On Fri, 16 Oct 2015, Bruno Landeros wrote:
Dear All:
I have modified th
This would be better that you send the whole file case.scf, not only
a part of it. This would help us to understand the problem.
F. Tran
On Sun, 27 Sep 2015, Marzieh Gh wrote:
Dear Prof.Blaha & Tran & Laurence Marks
I'm calculating electronic band structure of KTiOPO4 &a
Hi,
Send the file case.scf such that we can have a look.
F. Tran
On Wed, 23 Sep 2015, Marzieh Gh wrote:
-- Forwarded message --
From: Marzieh Gh
Date: Wed, Sep 23, 2015 at 11:18 AM
Subject: Problem in Gap
To: wien@zeus.theochem.tuwien.ac.at
Dear Prof.Blaha & Tran
Dear WIEN2k users,
The server of the WIEN2k mailing list will be down during the weekend.
Regards,
F. Tran
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SEARCH the MAILING-LIST at
Maybe you could also send the ps file of the curve such that we can see.
On Wed, 26 Aug 2015, osama rana wrote:
Hello ,i m using LDA+U potential for f orbital system..instead of getting curve
i always get a straight line with some point below it.(it doesnt fit the curve
with BM equation..never
This Emin cutoff in case.indm is set by default to -12 Ry (or -9 Ry in
older wien2k versions) which is low enough such that all band states are
used for the calculation of the density matrix. For standard LDA+U
calculations Emin should not be changed.
F. Tran
On Wed, 26 Aug 2015, Paresh Chandra
total
energy can eventually have a symmetry which is lower than cubic.
If this is the case, then you need to reduce the symmetry to
obtain this state. The use of an orthorhombic symmetry should
be enough in every case.
F. Tran
If the symmetry is too high (e.g., cubic)
On Mon, 17 Aug 2015, Seyyed
atom. Usually, a box of 12x12x12 angstrom is large
enough except for the heavy alkali and alkali-earth atoms.
For RMT and RKMAX, you have to test. It is important to choose the same
parameters for the bulk and free atom.
F. Tran
On Mon, 17 Aug 2015, Seyyed Amir Abbas Emami wrote:
Dear users
Hi,
With the option "-all X Y" for lapw2 (see user's guide) you can generate
the charge density of only the electrons whose eigenvalues are
in the range [X,Y] Rydberg (chosen for either the VBM or the CBM).
This generates case.clmval that can be plotted with lapw5.
F. Tran
On T
What does "two crystal features Simultaneously" mean?
Only one calculation per directory can be done. Your two calculations
need to be setup and run in different directories.
F. Tran
On Fri, 17 Jul 2015, Mohammad Liyai wrote:
Dear wien2k users
I have search many more in mailin
should read more literature on EFG, e.g.,
http://www.wien2k.at/reg_user/faq/efg2.pdf
On Thu, 2 Jul 2015, Muhammad Sajjad wrote:
Dear Tran
I guess the second value (like in :EFG001:Co1 EFG = 11.74814 *10**21 V / m**2
:EFG001:Co1 EFG = 11.74810 *10**21 V / m**2) is the correct value of EFG that is
Maybe you are running hybrid functionals?
:MMIn is the spin magnetic moment inside the sphere surrounding nucleus
with index n. :MMTOT is equal to
:MMTOT = :MMI001*mult(001) + :MMI002*mult(002) + ... + :MMINT
where mult(n) is the multiplicity of atom n ("MULT=" in case.struct)
F. Tran
what is the issue with non parallel lapw1/lapw2?
F. Tran
On Fri, 26 Jun 2015, Laurence Marks wrote:
>
> Dear All,
>
> Has anyone tried to do a single k-point HSE calculation for a surface,
I.e. gamma point, and can share information? ( I know t
Hi,
what is the issue with non parallel lapw1/lapw2?
F. Tran
On Fri, 26 Jun 2015, Laurence Marks wrote:
Dear All,
Has anyone tried to do a single k-point HSE calculation for a surface, I.e.
gamma point, and can share information? ( I know that there is a small issue
with
the non parallel
vector_split in hfpara_lapw is inactive. It is there because hfpara_lapw
was made from lapw2para_lapw and no cleaning was done.
No plan to implement vector_split in SRC_hf.
On Mon, 22 Jun 2015, Laurence Marks wrote:
I noticed that hfpara uses vector_split, but I do not see it for HF in the
UG
Hi,
You need -hf for joint as well: x joint -hf
F. Tran
On Mon, 15 Jun 2015, pavel.ondra...@email.cz wrote:
Dear Wien2k mailing list,
what is the needed procedure to run optic after hybrid calculation?
I've tried:
x lapw2 -hf -fermi
x optic -hf
after "run_lapw -hf -p" succe
http://scitation.aip.org/content/aip/journal/jcp/140/18/10.1063/1.4869598
On Thu, 11 Jun 2015, Tuan Vu wrote:
Dear Professor Blaha and wien2k community,
I just working in MBJ and read "Exchange holes in inhomogeneous systems: A
coordinate-space model" A. D. Becke and M. R. Roussel
Phys. Rev.
The k-points in case.klist(_band) are written in terms of
reciprocal-conventional vector.
On Mon, 8 Jun 2015, nju...@sina.com wrote:
Dear all
I was use wien2k to calculate the band structure, and I have several
problems.
one is that the klist of band is in the unit of reciprocal-conventional
Yes, it's enough to choose PBEsol during init_lapw.
The important is that the correct potential is selected
in case.in0 (first line).
On Mon, 25 May 2015, Seyyed Amir Abbas Emami wrote:
Dear wien2k users
I am using WIEN2k_12.1. I want to use PBEsol potential in my calculation. As i
know, som
Hi,
these are papers on mBJ+U:
http://dx.doi.org/10.1063/1.4798706
http://dx.doi.org/10.1063/1.4828864
Very often, the procedure is to adjust U until the
desired results are obtained.
F. Tran
On Fri, 1 May 2015, delamora wrote:
Sorry for this question, it has been answered before
The total energy is printed in case.scf. Search for :ENE in this file.
On Thu, 23 Apr 2015, Vivek Jain wrote:
Dear All,
i am using FP-LAPW calculation using WIEN2k for a Heusler system
Fe2-xCoMnAl. i want to calculate the formation energy for the phase
stability of system and find out which s
You need to find the atomic positions in a crystallographic database
or in the literature.
On Wed, 22 Apr 2015, Shakeel Khandy wrote:
Dear wien users
I want to generate structure file for an orthorhombic compound of space
group pbnm. what will i do to choose its atomic positions to make the
de
Hi,
To my knowledge there is no simple AND reliable way to calculate U and J
(except tuning the values until agreement with experiment is reached).
F. Tran
On Wed, 15 Apr 2015, delamora wrote:
Dear WIEN2k community,
I am interested in evaluating the Hubbard U and sometime ago I tried
Hi,
What do you mean by "exactly"? What are the differences between the
published results and yours?
F. Tran
On Sun, 5 Apr 2015, Ary Ferreira wrote:
Please,
I'm trying to reproduce a result obtained with WIEN2k from a publication. I'm
using the same structure, which
lmax is unitless. lmax is the maximum value of l (angular momentum) for
the (l,m) expansion of wave function or density, etc.
On Wed, 1 Apr 2015, Mamta Chauhan wrote:
Dear users,
I just want to know the unit of lmax. Is it unitless? Can anybody help me. Also
tell me the significant of lmax.
This file is generated in the subroutine $WIENROOT/SRC_lapw2/l2main.F.
You can find where exactly by searching for "write(23)"
(23 is the unit number if this file).
RRAD1 and a1lo are the large component of the relativistic
radial functions, and RRAD2 and b1lo are the samll component
. Tran
On Fri, 13 Mar 2015, Paul Fons wrote:
I attempted to run a SCF loop using a hybrid functional and have run into
some problems. In my earlier try I had a incorrectly specified .machines file
now I have addressed this problem. I also changed the SCRATCH environment
variable to
functionals on
such a big system.
F. Tran
On Fri, 13 Mar 2015, Paul Fons wrote:
I attempted to run a SCF loop using a hybrid functional and have run into some
problems. In my earlier try I had a incorrectly specified .machines file now I have
addressed this problem. I also changed the SCRATCH
,
With reference to the paper
Calculation of the lattice constant of solids with semilocal functionals
Philipp Haas, Fabien Tran, and Peter Blaha
PHYSICAL REVIEW B79, 085104 2009
For layred metal dichalcogenides (e. g. WS2), does it sound correct if the
difference between the lattice constants
step function.
If it can help I can send you the subroutine which was calculating
, which was present in a very early version of the
Hartree-Fock module (SRC_hf).
F. Tran
On Fri, 6 Mar 2015, F.Tang wrote:
My question is about Bloch eigenfunction calculated by WIEN2k package.
As I know, the
hould consider the diagonal approximation (-diaghf), see the UG,
which consists of only one (and faster) iteration.
F. Tran
On Tue, 3 Mar 2015, Paul Fons wrote:
Hi I did run init_hf_lapw and I saw no sign of errors upon running it, however,
I ran it from the web interface the first time. I just
rest
hould forget about running hybrid
functionals for 96 atoms, in particular with this small number of
processors (unless you are willing to wait until retirement).
Depending on the system/properties that you are considering,
the use of a GGA functional maybe give results which are fairly reliable.
F.
ion in the irreducible BZ (and save it
when it is finished), execute "x kgen -fbz" and run again the calculation
(in principle only 3 iterations should be done).
Recently we published results on Ce:
http://journals.aps.org/prb/abstract/10.1103/PhysRevB.89.155106
F. Tran
On Fri, 27 Feb 20
choosing EX_LDA or EX_PBE won't affect the band structure, but only
the total energy.
On Fri, 6 Feb 2015, Martin Gmitra wrote:
Did you mean?
TOT EX_LDA EC_PBE VX_MBJ VC_PBE
What does it mean if one takes ?
TOT EX_PBE EC_PBE VX_MBJ VC_PBE
Thanks,
Martin
On Fri, Feb 6, 2015 at 5:45 PM,
Are you using a wien2k version which is recent enough to allow keywords
(instead of numbers) in case.in0?
On Fri, 6 Feb 2015, Martin Gmitra wrote:
Dear Peter,
Thanks for your answer. Could you please give me a starting hint how
to couple mBJ with PBE correlation instead LDA (I do not see any
"
If you are referring to this chemical potential:
http://en.wikipedia.org/wiki/Fermi_level
then you can find it in case.scf (grep for :FER).
On Fri, 30 Jan 2015, Mohammed Abujafar wrote:
Dear Wien2k users and developers,
Hi,
How can I calculate the chemical potential using WIEN2k code?Any help w
Hi,
If you look at the basic formula of the density matrix, you can see that
there is no reason to expect zero non-diagonal elements. For instance,
see Eq. (9) of
http://journals.aps.org/prb/abstract/10.1103/PhysRevB.62.16392
F. Tran
On Mon, 26 Jan 2015, huimei liu wrote:
Dears all
http://www.wien2k.at/reg_user/textbooks/Constraint_U.pdf
On Wed, 21 Jan 2015, saurabh samant wrote:
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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The interstitial is the set of points of space which are not in any of the
atomic spheres. So, the spin interstitial magnetic moment (:MMINT)
is the difference between the number of spin-up and spin-down electrons
in the interstitial.
F. Tran
On Mon, 19 Jan 2015, kadda amara wrote:
Dear
calculated with the VASP code (my PBE values
agree very well with them):
http://journals.aps.org/prb/abstract/10.1103/PhysRevB.87.214102
You have to know which error is acceptable for your purposes.
On Thu, 1 Jan 2015, Muhammad Sajjad wrote:
Dear Tran Thank you for your further help. I am also
Hi,
The struct file that I used is attached. For my purpose, the size of
the unit cell was large enough to avoid spurious interactions between
neighbouring cells. Note that a, b and c are different in order to avoid
to high symmetry.
F. Tran
On Mon, 29 Dec 2014, Muhammad Sajjad wrote:
Dear
0.0001 -it -i 1000 -NI
3) For the Ni atom the magnetic moment should be 2:
:MMTOT: SPIN MAGNETIC MOMENT IN CELL =2.00238
4) I was using the default setting for mixer.
F. Tran
On Sun, 28 Dec 2014, Laurence Marks wrote:
Also, only 1 k-point (Gamma), an RMT and RKMax similar to what you
antiferromagnetic system, then it has to be compared to :MMI00X.
You need to know what the experimental value is (for one atom or for
the entire unit cell, etc.).
F. Tran
On Sat, 27 Dec 2014, wien learner wrote:
Dear Users! Why in some of the systems huge magnetic moments are observed, say
(20 to 30 bohr
calculation. Here is the link of the paper
http://www.sciencedirect.com/science/article/pii/S0375960114004800
regards
Bhamu
On Fri, Dec 26, 2014 at 2:58 PM, wasim raja Mondal
wrote:
Prof Tran wanted to know which technique they
is the link of the paper
http://www.sciencedirect.com/science/article/pii/S0375960114004800
regards
Bhamu
On Fri, Dec 26, 2014 at 2:58 PM, wasim raja Mondal
wrote:
Prof Tran wanted to know which technique they used like GW or hybrid
functional or GGA?
On Fri, Dec 26, 2014 at 2:45 PM
Hi,
What do you mean by "literature"? Experimental result?
Maybe only the more sophisticated (and much more expensive) methods like
hybrid functionals or GW can reproduce the correct position of the CBM.
F. Tran
On Fri, 26 Dec 2014, Dr. K. C. Bhamu wrote:
Dear Wien2k users
I hav
could also
do "grep :DIS case.scf" to show use how the distance charge
behaves.
F. Tran
On Fri, 5 Dec 2014, Qasim Mahmood wrote:
Dear User
Could you please let me know what changes we can make to converge our
calculations with mBJ ( at50% doping). I have done almost all the steps tha
like ScN it should really
not matter which density (LDA or GGA) is used to start the mBJ
calculation.
F. Tran
On Tue, 2 Dec 2014, Mohammed Abujafar wrote:
Dear Developers and WIEN2k users,
Hi!
I have run WIEN2k for non-polarized ScN-ZB using LDA and using PBE-GGA to
perform a mBJ calculation and
Actually, the most important is maybe the number of bands calculated
by lapw1 which are used for the 2nd variational procedure for the
spin-orbit coupling. So, to increase Emax in case.in1 (up to 20 Ry or even
more) should be tried.
F. Tran
On Sat, 29 Nov 2014, t...@theochem.tuwien.ac.at wrote
e.in2 is worth to
try.
F. Tran
On Sat, 29 Nov 2014, Martin Gmitra wrote:
Dear Wien2k users,
We are calculating spin-orbit coupling splitting of valence band in
wurtzite GaAs using mBJ. Since we are interested in a fine structure
close to Gamma point, we need to achieve sufficient accuracy. I am
att
. Tran
On Fri, 28 Nov 2014, Lawal Mohammed wrote:
Dear Profs. Peter and Robert,
Thank for your help.
My doubt is clear now, but when you said.
For FCC Cu, you have just ONE atom in the cell. I become comfused.
I thought fcc Cu has FOUR atoms per unit cell i.e. corner atoms 8*1/8=1, and
face
stems with very particular symmetry and would
probably lead to a crash of the calculation.
F. Tran
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Hi,
Not to my knowledge. In addition such thumb rule would be difficult
to apply when the band gap with LDA/GGA is zero.
F. Tran
On Tue, 11 Nov 2014, shamik chakrabarti wrote:
Dear wien2k users,
We know that charge transfer type band gap
(transition metal d
, good band
gap does not automatically mean good intergap states. Using Hybrid
functionals is an alternative, but they are expensive.
F. Tran
On Thu, 30 Oct 2014, Nikola Novakovic wrote:
Hello all,
I am running simple supercell calculations of MgH2 with H vacancies. The
purpose of these
problem, the best solution is to compile the DFT-D3 package
(that can be downloaded from the webpage of S. Grimme) with the flag "-C"
instead of "-O" in the Makefile. Then the forces should be ok.
F. Tran
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-i 1
If your version of WIEN2k is not too old, then you should have the
script init_mbj_lapw that is recommended to use.
F. Tran
On Mon, 27 Oct 2014, Mohammed Abujafar wrote:
Dear WIEN2k users,
I am doing mBJ calculations on ScN-RS.All the steps has been done without
any problem.After
3-body-term abc may take some time. If this is really a
problem, then switch off the 3-body term (choose "no" for "abc").
2) choose the "zero" (instead of bj) damping function (1st line of
case.indftd3).
Thanks for having pointed out the problem.
F. Tran
f the band gap.
F. Tran
On Fri, 19 Sep 2014, david yang wrote:
Dear Prof. Blaha and WiEN2K users,
I am trying to correct bandgap of a semiconductor by using mbj method. I
want to know where ( in which file) the c-default c-parameter value is
printed. Also How can I tune the c-parameter for ba
What is important for geometry optimization is to require also force
convergence (-fc) with a value like 0.5 or 1 (see user's guide).
On Tue, 2 Sep 2014, Luis Ogando wrote:
Dear Professor Tran,
Thank you for your response.
Actually, I am doing structure optimization, so energy i
Hi,
It depends on your needs. Just use the command grep to see
if the quantity you are interested in particular (e.g., magnetic moment
or band gap) seems to have reached a degree of convergence
which satisfies you.
F. Tran
On Tue, 2 Sep 2014, Luis Ogando wrote:
Dear Wien2k community,
I
ay in advance which c is the most appropriate for
such heterostructures. Maybe tunning c until an experimental value
is reproduced.
For sure the vacuum should not be used to fix x.
F. Tran
On Tue, 2 Sep 2014, Martin Gmitra wrote:
Dear Wien2k users,
I would like to ask you to share your opinion
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2014-August/021555.html
On Sat, 30 Aug 2014, Hemza Kouarta wrote:
Hi,
I have done a calculation using Onsite-exact-exchange (-eece) only on the 3d of
iron (in material : Fe1/4NbSe2) with soc .
My calculation is converged and give a good result
Hi,
For the DOS calculation it is without -eece option:
x lapw2 -up -so -qtl
F. Tran
On Fri, 29 Aug 2014, Hemza Kouarta wrote:
Hi,
i use HF function on the 3d metal (Fe) intercalated in NbSe2 ,my calculation
is fine and converged,but when i do :
" x lapw2 -up -so -eece -qtl &
What do you mean by "It doesn't work"? Which problem occurs?
On Thu, 21 Aug 2014, hüsnü kara wrote:
Dear Wien Users,
I tried to get mBJ Calculation for non-polarized case.
1- StructGen
2- Initialization Calc.
3- Run Scf
4- UserGuide 4.5.9 modified Becke-Johnson potential (mBJ) for band gaps
density you can use "x lapw2 (-c -up/dn) -all X Y",
where X and Y (in Ry) define the energy range (not with respect to
Fermi energy).
F. Tran
On Mon, 4 Aug 2014, mohamadreza sahmani wrote:
Dear Wien2k developers and users
1. How exchange-correlation (r2v) in GGA method differs wi
http://www.matfys.lth.se/education/FYSA31/bandstructure_intro.pdf
On Sat, 2 Aug 2014, Bing Zhou wrote:
Dear all,
I am not familar with the basic physical concept of Fermi Energy due to my
background, could you please help me with the following questions:
1. Fermi Energy results are listed in
) by adding
the options -C and -check (at the line FOPT = ...) and run again the
calculation to check if there the root of the problem is not somewhere
else.
F. Tran
On Thu, 24 Jul 2014, Myungchul Jung wrote:
Dear users,
I try to calculate the energy gap of silicon using hybrid functional with
Usually GGA leads to slightly larger magnetic moment than LSDA.
On Thu, 17 Jul 2014, sikandar azam wrote:
Dear All
Please answer me this question
why we have different spin polarization values by using LSDA and GGA
with regards
sikander
___
Wien m
Hi,
Yes, you have to consider all positions in the unit cell.
It is not clear from your struct files how many atoms
there are overall (you do not show the complete files), but
in your first struct file, I can see that there are at least
4 atoms (ATOM 2 consists of 2 equivalent atoms).
F. Tran
daries.
F. Tran
On Tue, 1 Jul 2014, Sebastien Petit wrote:
Dear,
I would like to know if it is possible to extract ELF values from a wien2k
calculations.
In fact, I would like to use the program named critic2 in order to identify
the critical
points of this function after a wien2k calculatio
Hi,
it is difficult to answer without more information. Is there a message
in lapw0.error?
F. Tran
On Fri, 4 Jul 2014, Tuan Vu wrote:
Hello
I make step by step in user's guide about mbj for zns and got error (last
command run_lapw -i 80)
start (Fri Jul 4 15:03:08 MSK 2014)
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