More precisely, EV93 is a GGA exchange functional whose functional
derivative (i.e., the exchange potential) was fitted to exact
exchange potential. This is why it gives better band gaps than LDA or PBE:
http://iopscience.iop.org/0953-8984/19/19/196208/
The problem is that the lattice constants are
right
On Thu, 22 Nov 2012, yedu kondalu wrote:
> Dear Prof. F. Tran,
>
> Thankyou very much for your quick reply, Initialise the calculation
> (init_lapw) with any other exchange-correlation (xc) functional,
> replace the xc functional by 15, then start running the calculation.
> (If I am unde
Hi,
It does not matter at all which calculation was done before EV93-GGA,
and like for any other GGA functionals you can also start it just after
init_lapw (and having chosen 15 in case.in0).
F. Tran
On Thu, 22 Nov 2012, yedu kondalu wrote:
> Dear all,
>
> I found the following lines from foru
Just after having modified case.inst you have to run lstart and dstart
to generate the antiferromagnetic electron density:
x lstart
x dstart -up [-c]
x dstart -dn [-c]
Then, you can start the calculation with runsp_lapw.
In case.inst you should also make all oxygen atoms non-magnetic by
replacin
Yes, but be aware that you have the choice between 15 or 25 to use EV93:
15: EV93-GGA for exchange and PW91-GGA for correlation
25: EV93-GGA for exchange and LDA for correlation
My preference is 15 since this is maybe more consistent to
use GGA for both exchange and correlation.
To know more abo
Two things:
1) For spin-polarized calculations the command is runsp_lapw -NI -i 1
2) You should never do spin-polarized and spin-unpolarized calculations
in the same directory.
F. Tran
On Mon, 5 Nov 2012, tripurari sinha wrote:
> Dear Prof.?Cottnier
> ?
> I have done the MBJ calculation for a
Search for :BAN in case.scf. The last column is the occupation number.
On Thu, 20 Sep 2012, ali ghafari wrote:
> Dear Prof. Tran
> Thank you very much for your replay.
> But? Could you please explain to me how can I find the number of partially
> occupied band in case.scf?
> I can not find any e
Why not, but I think that it is not really more simple than just looking
at the number n_occ of (partially) occupied bands in case.scf and choosing
nband = n_occ + a few more bands. But remember that nband in case.inhf is
a parameter (similar to R*K_max) which has to be tested.
One last thing: the
Hi,
If the 2nd and 3rd lines of case.inhf are
Tscreened (T) or unscreened (F)
0.165lambda
then it is the screened YS-PBE0 which is used. For the unscreened PBE0,
the 2nd line should be
Fscreened (T) or unscreened (F)
and the 3rd line absent. The description of c
Yes, mBJ alone is already ok for NiO:
http://prl.aps.org/abstract/PRL/v102/i22/e226401
So, adding U is not a good idea.
On Sat, 18 Aug 2012, Kamil Klier wrote:
> The Wien example for NiO uses U_eff = 0.52 Ry for the Ni3d orbitals.
>
> Would that mean that using subsequent mBJ potential for 'impr
Lattice relaxation and atomic positions relaxation are two different
things. In WIEN2k there is no automatic lattice relaxation
(the stress tensor would need to be implemented), i.e., the
lattice constants a, b and c can only be optimized manually (with
x optimize).
The automatic (using forces) re
Actually, I do not see what is the problem. The last few values of :ENE
are close enough such that the convergence criteria (0.001 Ry) is reached.
This is also what I can see from your case.dayfile, where the last line is
"ec cc and fc_conv 1 1 1" (convergence achieved). I am just wondering why
suc
It's hard to help you without knowing more details. Have you checked
in case.dayfile for an error message? At which step does the calculation
stop (at the end of an iteration or in the middle)?
On Sun, 29 Jul 2012, Kondaiah Samudrala wrote:
> Dear all,
>
> I am working CHNO based molecular compo
In principle, GRR should not be negative because it is the average of
|??|/? (note that it's the norm) in the unit cell volume.
In output0_grr, there is
TOTAL= *
for the PLANE WAVE CONTRIBUTION, which means that the problem comes from
the interstitial region. I would guess that this co
Hi,
When comparing two total energies obtained from different unit cells, one
has to be always very careful.
First, if you did the calculation on the
small unit cell with a k-mesh (n1,n2,n3), then the calculation on the
large unit cell should be done with the corresponding k-mesh
(n1/m1,n2/m2,n3/
No, for any method "+U", you don't need case.ineece.
case. ineece is only for hybrid functionals.
On Mon, 9 Jul 2012, ali ghafari wrote:
> Dear Prof. Tran
> Thank you very much for your replay.
>
> what about mbj+U? should I use case. ineece ?
> Best Regards
> Ali
>
>
>
> __
case. ineece is only for hybrid functionals. For GGA+U you need
case.indm and case.inorb.
On Sun, 8 Jul 2012, ali ghafari wrote:
> Dear Prof. Blaha and users
>
>
> Is it necessary to use 'case. ineece' in all functionals in the GGA+U method,
> or it should be used only for Hybrid functional in
Hello,
Without giving more details, it is very difficult to help you.
For instance, you could show us one iteration of the log file (:log).
F. Tran
On Thu, 5 Jul 2012, Jameson Maibam wrote:
> Dear Prof. Blaha,
> I have run the mBJ for ZrO2 in monoclinic structure as per instructed in the
> use
The total number of k points in the full BZ is given by the multiplication
of the three integers in parenthesis at the first line of case.klist.
On Sun, 1 Jul 2012, xiao.jianping at bccms.uni-bremen.de wrote:
> Dear All,
>
> Thanks a lot! I have used 2*2*2 k sampling in CRYSTAL code for IBZ
> (i
Ok. There was another problem with your case.struct: the RMT of
some atoms were too small, leading to core leakage (during init_lapw).
Also, with LDA+U it is better to use large RMT because U is applied only
inside the sphere.
On Thu, 28 Jun 2012, Hena Das wrote:
> Thank you for the solution, it
I have the same problem and the error message in case.outputorbup is
"Conflict in atom orb. number: lorb 3 ne ll 2".
The reason is that in case.dmatup(dn), the blocks for a given atom are
ordered in increasing value of l (even if they are not ordered in case.indmc),
while orb th
Maybe you can send also the struct file such that I can try.
On Wed, 27 Jun 2012, Hena Das wrote:
> @Robert: Yes I used Wien2k orb executables.
> @Tran: I followed your suggestion and tried to do the same in Wien2k. The
> same error appeared even in Wien2k.
> I tried both options : 1 2 3 2
>
Dear Hena,
Actually, it should work with WIEN2k (I don't know with Wienncm).
I have tried myself on NiO with
l=1 and 2 on nickel and l=1 on oxygen and it's running properly.
The first thing you should do is to try with WIEN2k and
see if it works or not. If it works with WIEN2k, but not with
Wiennc
In this case, Mr. Robert Laskowski should know how old is the orb package
in Wienncm. I think that we changed also something in one of the lapw
scripts.
On Mon, 25 Jun 2012, Hena Das wrote:
> Yes, I am using Wienncm code.
>
>
> From: wien-bounces at zeus
I vaguely remember that around 2006, we changed something such that it
should work, but I am not sure. If this is true, it could be that these
changes were not included in the orb package of the NCM code (you are
mentioning non-collinear spin configuration, right?).
F. Tran
On Mon, 25 Jun 2012, P
The MBJ potential should be used only for the calculation
of the electronic and magnetic properties, but not for
quantities which involve the total energy like the
elastic properties. MBJ is only a potential and there
is no associated functional (LDA was arbitrarily chosen as
the energy funtional f
Just to be more specific:
yes, the exact DFT potential would not give the correct gap. However,
this statement applies for the case of orbital-independent potentials
(like MBJLDA), while LDA+U is an orbital-dependent potential.
On Wed, 16 May 2012, Peter Blaha wrote:
> With LDA+U you can do almos
Hi,
Your problem seems to be due to a rounding error.
If you replace 0. by 0.6667 (twice) it will work.
F. Tran
On Mon, 14 May 2012, aeljarrat at el.ub.edu wrote:
> Dear WIEN2k Users and Developers,
>
> I've been trying to start calculations in a graphene bilayer for a while
> now.
It could be that this problem occurs because the potential is
"crazy". For the moment, what I can suggest is to check that the
setup of the mBJ calculation was done correctly. Also, try to see
what does happen if you start the mBJ calculation with
case.clmsum (and case.clmup/dn) from a previous PBE
When does it occur? Directly at the 1st iteration or later?
On Thu, 10 May 2012, Masood Yousaf wrote:
> Dear Users
>
> I am having problem in executing a file with mBJ. Fallowing error comes in
> Lapw1. Kindly guide me how to correct this error
>
> Error in LAPW1
> ?'SELECT' - no energy limit
Without being more specific, it is impossible to help you.
What is the error message (in the standard output or in the error file)?
On Mon, 7 May 2012, AJAY SINGH VERMA wrote:
>
> respected users,
> the scf cycle terminates itself after 5th iteration leaving LAPW2 file error
> below is my .str
clean_lapw deletes many files and among them there are the vector
files (case.vector), which are used for DOS and band structure
(spaghetti) plotting. So, be careful before using clean_lapw.
On Sat, 28 Apr 2012, Saba Sabeti wrote:
>
>
> Dear all,
> would you please let me know how the order "cl
The units of B0 (printed in case.outputeos) are in GPa.
On Thu, 16 Feb 2012, Maxim Rakitin wrote:
> Dear Prof. Blaha ad WIEN2k users,
>
> I've got a question regarding units of bulk modulus B0 - in which units is it
> measured? I couldn't find it in the UG. Thanks for your reply.
>
> --
> Best
http://th.physik.uni-frankfurt.de/~engel/papers/sedbs99.pdf
On Tue, 14 Feb 2012, Ghosh SUDDHASATTWA wrote:
> Dear Wien2k users,
>
> I would appreciate if the Wien2k users could share the pdf version of Dr.
> Blaha's article in "Advances in Quantum Chemistry"
>
>
> Full potential linearized-au
Yes it is right.
On Sat, 22 Oct 2011, kangbugy at lycos.co.kr wrote:
> Hi, userguides
>
> I have a another question.
> We have to copy the inorb and indm file to calculate LDA +U.
>
> For inorb
> -
>
> 1 2 0
No, the last step is a full self-consistent calculation.
The aim of the steps before the last one is just to produce
the files case.r2v and case.vrespum in the directory.
Without these two files, the MBJ SCF calculation would crash.
MBJ is recommended for semiconductors and insulators, but not
for
Yes, this is because of symmetry.
On Sat, 15 Oct 2011, Yundi Quan wrote:
> I have a question about k-mesh. I specified 1000 kpoints and found 225 k
> points in the k list. I assume that the reason why I only have 225 kpoints
> is because of symmetry considerations. Is it correct?
>
> Does anyone
There are several versions (at least six) of the LDA/GGA+U method
and one of them is SIC, which is also called fully localized limit (FLL)
or atomic limit in the literature.
The SIC method used in Szotek et al. [PRB 74, 174431 (2006)] is not a
LDA/GGA+U method. This is the method of Perdew and Zun
Yes, but after having modified case.inst you have to run this:
x lstart
x dstart
x dstart -up
x dstart -dn
to generate case.clm/sum/up/dn with AFM structure.
On Thu, 22 Sep 2011, Ghosh SUDDHASATTWA wrote:
>
>
> Dear Wien2k users,
>
> I have a small querie on the use of GGA+U on a system whe
Yes, your input files are correct.
On Sun, 18 Sep 2011, Bin Shao wrote:
> Dear all,
>
> I intend to apply Us on two orbitals at the same atom, so how to set input
> files (case.inorb and case.indm)
>
> case.inorb
>
Yes it is the same.
On Wed, 7 Sep 2011, Yundi Quan wrote:
> Hi, All,
> How to generate case.indmc? Is it the the same as case.indm?
>
The meaning of :SPIxxx is different for non-SO and SO calculations.
For non-SO calculations, :SPIxxx is the number of d (or f) electrons of
one spin multiplied by 1 or -1 (actually the sign is wrong for one of
the spin).
For SO calculations, :SPIxxx is the difference between up and down of
d (or
It is not possible to do MBJ calculations with WC06.
The only possibility is with LDA (indxc=28), but you can
modify the source code (vxclm2.f in SRC_lapw0) to
replace LDA energy by WC06 energy for indxc=28.
On Sun, 24 Jul 2011, ahmed amine wrote:
>
> hello
> i am trying to do MBJ calculation w
The formalism for the LAPW basis set exists:
http://dx.doi.org/10.1016/S0038-1098(02)00181-3
but I think that nobody has tried to implement it into WIEN2k.
On Fri, 22 Jul 2011, David Tompsett wrote:
> Dear All,
>
> Has anyone ever tried to implement the calculation of the stress tensor into
> W
The best is to give an example:
case.inorb for the case LDA+U is applied to the electrons d and f on
atoms number 2, 4 and 5:
1 3 0 nmod, natorb, ipr
PRATT,1.0 mixmod, amix
2 2 2 3iatom nlorb, lorb
4 2 2 3iatom nlorb, lorb
5 2 2 3
Most likely the file Ga0.25Al0.75As.grr is empty instead of containing
the value of the average of grad rho/rho. Probably you did not set up
the calculation correctly. And first, I would recommend you to try to
reproduce (e.g., carbon or neon) the MBJ band gaps which are published
[Tran and Blaha,
No, it is in SRC_lapw0 (subroutine vxclm2.f) that the functionals
are listed. SRC_lstart does not contain all functionals and it is used
only to generate the atomic densities.
On Wed, 8 Jun 2011, sudhir kumar wrote:
> look into the SRC_lstart for the different option of the exchange
>
> sudhir
>
The EV-GGA functional corresponds to indxc=15 in case.in0.
This means EV93 for exchange and PW91 for correlation.
On Tue, 7 Jun 2011, AJAY SINGH VERMA wrote:
>
> Dear all users and Blaha Sir,
> Please clarify me that many papers quotes the results with EV-GGA functional,
> but iam unable to fin
The problem comes probably from the subroutine brj.f (the Newton
algorithm can not find the solution to the equation).
Does the problem appear for all volumes? Maybe you could send a zip file
which contains all input files such that we can test it ourself.
But, beside this I do not recommend to do
For non-magnetic systems, the results with and without SP should
be exactly the same.
On Sat, 14 May 2011, ali ghafari wrote:
>
> Dear Prof. Blaha
>
> Does calculation with SP and without SP have same results for bad structure
> in
> the simiconductor materials? or SP must be add only for mag
Yes, you can do it.
F. Tran
On Sun, 8 May 2011, kimia abedi wrote:
> Dear Professor Blaha
>
> Is it correct to use modified Becke-Johnson potential for the
> calculation of the optical properties of semiconductors materials by
> WIEN2k code?
>
> Best regards
> _
mBJ should be used only for bulk solids (no vacuum). If there is
vacuum, then the calculation of the average of (grad rho)/rho in the
unit cell [see Eq. (3) in PRL, 102, 226401 (2009)] does not make any
sense. A solution would be to fix the value of c [Eq. (3)], but this
requires the modification o
Hello,
When you use mBJ (number 28 in case.in0), the total energy is calculated
with LDA (i.e., the mBJ orbitals and electron density are plugged into
the LDA functional), and you can use this total energy for calculation of
energy vs. volume of unit cell. What is not possible, is to use forces fo
Hello,
Actually, this is the LDA (and not PBE) exchange-correlation functional
which is used for the energy when MBJLDA is used for the potential
(option 28).
If you want PBE for the energy you have to replace
exu=2.d0*(exupls + eclsd)
exd=2.d0*(exdnls + eclsd)
by
exu=2.d0*(exu
Hello,
In order to use the EV93 functional, you have to choose the number 15
in case.in0. The correlation part is GGA-PW91.
On Mon, 14 Mar 2011, Iman Evazzade wrote:
> Hello
>
>
> I use WIEN2k-09 and I don't know how to apply Engel-Vosko scheme for
> electronic properties. I've been searching
The best choice depends on the property you want to calculate.
For instance, for the atomization energies of molecules, BPW91
(number 17 in case.in0) is one of the best GGA.
BPW91 and BLYP should lead to similar results.
On Fri, 4 Feb 2011, physics phys wrote:
> Dear Pro Blaha and others!
>
Hello,
The better solution would be to run first MBJ without SO, and then
to switch on SO.
F. Tran
On Sat, 29 Jan 2011, Francisco Garcia wrote:
> Dear users,
>
> If I want to perform mbj calculations with s.o. interaction do I first
> run mbj followed the s.o. calculation or I first run the us
Dear David,
0.4 is probably large enough such that pseudo-convergence should not
happen. Nevertheless, if you want to be sure that it's ok, you can
restart the calculation (after having done save_lapw) with the default
mixing parameters in case.inm (MSEC1 with 0.2).
F. Tran
On Sun, 9 Jan 2011,
Yes, the purpose of the GGA calculation is just to produce necessary files
and it does not matter which GGA is used and if this calculation is
converged or not.
On Sat, 9 Oct 2010, Saeid Jalali wrote:
> We calculated the band gap of diamond (as an example) within the mbj
> potential functional i
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