Dear Tran and Stefan
I have the same problem(core leakage with MT sphere) till now. I tried with
-10 Ry core-valance energy.
Pls explain me dentally about this part
If
you have core leakage, inspect in case.outputst whether you can take
some high-lying core states as valence states instead
This error message is perhaps a bit misleading. Note that the actual
message is about R0, not about RMT:
WARNING: R0 for atom 1 Z= 31.00 too big
Stefaan
Hi,
charge leakage means that the radius RMT of the Te atom is not large
enough to accomodate the electron density of the core electrons. So,
you have to increase (and not decrease) RMT to reduce charge leakage.
F. Tran
On Mon, 3 Feb 2014, Naseem Hassan wrote:
Dear Users
I tried to stop
First guess: Is your struct file correct ???
Sb is a fairly big atom and usually has large distances to its neighbors.
What is your RMT of Sb.
If you are forced to use a small RMT for real reasons, lower the
core-separation energy to -8.0 Ry. Still core leakage (must be
terrible small
Dear All,
I am having a problem while attempting an scf calculation of Ag5Pb2O6.
In setting up the calculation the default RMT's mean that there is core
charge leakage from the large Pb atom if one uses the default separation
energy of 6.0Ry.
I have tried to get around this in two ways:
1) Set
avoid RMT problem???
The other thing is, how to avoid leak out of MT sphere with lower RMT
values???
Take your smallest volume (highest pressure), and let setrmt_lapw
determine the RMTs for that volume. Keep those for all other volumes. If
you have core leakage, inspect in case.outputst whether you
=wien%40zeus.theochem.tuwien.ac.at)
and have resolved the issue by selecting SE -12, but the calculation hang
out after LAPW0. Inspection of lapw1_1.error message is Error in LAPW1.
Please suggest me the possible solution.
One more thing I found in the list
If
you have core leakage, inspect
' with xcrysden, it gives error showing the
message "An error occured while reading file
/root/xcrys_tmp/xc_12786/xc_struct.12786" and does not show structure.
While initializing it gives error in 'l start', showing leakage of
electrons: 0.148 for Sb core, 1.803 for Te1 core and 3.266 for Te2 core. We
I have the same problem(core leakage with MT sphere) till now. I tried
with -10 Ry core-valance energy.
Pls explain me dentally about this part
There is a detailed example at the wien2k website, sec. 7.1.2 of this
document:
http://www.wien2k.at/reg_user/textbooks/DFT_and_LAPW_2nd.pdf
At present you have two options:
Increase the Bi sphere, but at the same time REDUCE the Se sphere, so
that there is no overlap.
Reduce the core-valence separation from -6 to -7 or so (check, which
state produces the core leakage).
Don't ignore a leakage of 0.023 electrons/atom.
PS
are forced to use a small RMT for real reasons, lower the
core-separation energy to -8.0 Ry. Still core leakage (must be
terrible small spheres ???)
When using .lcore, your error information is completely unspecific.
Nobody can help, but I
doubt very much that it has to do with
core-leakage
for Sb and
2.0 for S, but when I set automatically RMT and cont.. editing the RMT
of the two different atoms become same, i.e. 1.43. Also as you have said
I lower the core-separation energy to -8.0 Ry and -10.0 Ry, and I got
the same leakage (0.074 for Sb and 0.021 for S).
On Monday, October 14, 2013
of Sb.
If you are forced to use a small RMT for real reasons, lower the
core-separation energy to -8.0 Ry. Still core leakage (must be
terrible small spheres ???)
When using .lcore, your error information is completely unspecific.
Nobody can help, but I doubt very much that it has to do with
core
:31 +0200
From: Stefaan.Cottenier at UGent.be
To: wien at zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] core charge leakage in wien2k_10.1
This error message is perhaps a bit misleading. Note that the actual
message is about R0, not about RMT:
WARNING: R0 for atom 1 Z= 31.00 too big
trying to run the calculations of BiFeO3,
during initialization core leakage error occur , I try to do even with
energy -9.0 instead of -6.0 but fail..then i also try by verying
RMT but then overlaping error ...please help me who i can overcome
this error..
Regards*/
Mr.Qasim
Dear All
Please help me with respect to the following:
I am not able to stop core leakage out of MT sphere although I changed the
separation energy up to -10 Ry and also increased the RMT upto 1%.
:WARNING: 0.042 Te CORE electrons leak out of MT-sphere
:WARNING: touch .lcore
y effect" (If the 5p-1/2 state is better described
due to this basis, the 6p-1/2 must be orthogonal to them and thus are
also affected).
What I would do is to check what comes out by putting the 5p in core,
but then try to add a RLO with an energy=0.3 (a 6p-RLO).
Charge leakage does not
, you could do a frozen core, i.e.
after init_lapw you do:
x lapw0-- creates a potential from superposed atomic densities
x lcore-- create the core density
rm case.inc -- remove the input file to prevent recalculation of core states
run_lapw
Of course, for consistency you should never
the green and
violet lines. The spheres we consider are 2.5 a.u., and 5P in the core
gives charge leakage of 0.003020. For the larger spheres of 2.7 a.u.,
the core charge leakage reduces to 0.001118, but resulting band
structure (using .lcore as well) is pretty the same as the violet one,
not shown
It could be it is some input error.
You cannot just modify case.incup/dn, but must also adapt case.in1 and in2.
In the scf file, also the integral over the core density are given. Are
you getting the expected results ?
Of course, putting the 3d electrons into the core will lead to some core
ver the core density are given. Are
> you getting the expected results ?
>
> Of course, putting the 3d electrons into the core will lead to some core
> leakage and for small spheres it could be too much and trigger the error
> in mixer. In such a case, .lcore may help.
>
> Am
Hi, this is Changhoon Lee
I am a beginner of Wien2K.
I searched for this problem on the mailing list, but it did not help me.
I made the TiC file like a tutorial.
but 'run SCF' section shows an error.
> stop error
ERROR: NEC01 charge leakage too large
CORE END
LAPW2 END
LAPW1 END
LA
.In Ga, charge leakage for -7.5Ry is
less than -6 but is that correct to select 3P as valence state. (can the charge
leakage be a good criteria for determination of Energy cut-off or valence and
core states must be considered)
E-up(Ry) E-dn(Ry) Occupancy q/sphere core-state
1S
to choosing of -6 Ry or
-7.5.In Ga, charge leakage for -7.5Ry is less than -6 but is that
correct to select 3P as valence state. (can the charge leakage be a good
criteria for determination of Energy cut-off or valence and core states
must be considered)
E-up(Ry) E-dn(Ry) Occupancy q/sphere
Dear Users
I tried to stop the charge leakage although I changed the seperation
energy up to -10Ry
and also reduced the RMT upto 5%. Both of the actions was not able to
prevent charge density. Kindly have a look on the information below to
understand the problem.
SELECT XCPOT:
recommended
for atom -8 Z= 33.00
too big
WARNING: R0 for atom -9 Z= 33.00 too big WARNING: R0 for atom -10 Z=
33.00 too big
Check
Fe111.outputst for which atom/states the core-leakage occurs and rerun lstart
with
lower core-seperation energy (or increase RMT)
TOTAL
CORE-CHARGE
be found and core leakage occurs.
With kind regards
Kurt Lejaeghere
Ghent University, Belgium
Citeren ?? wangjingjing at ciac.jl.cn:
Sir,
I have seen your answers about QTL Warning for Fe_cubic_Space
Group 225 in Wien mailing list. I have met the same problem or even
worse: an L2main - QTL-B
, that there is only ONE 1s function.
For a core state, however, we make the approximation that the core-density
outside
the sphere is added as a constant smeared out over the whole interstitial. Also
this
is an approximation (and the code gives WARNINGS if the core leakage is too
large),
but again, your
SELECT ENERGY to separate core and valence states: recommended: -6.0 Ry (check
how much core charge leaks out of MT-sphere) ALTERNATIVELY: specify charge
localization (between 0.97 and 1.0) to select core state
Please try to give -7.0, if this again leak out then give -8.0 and go up to -9.8
The problem is that you are always asking beginners question after a
long period of practice of the WIEN2k code and of the WIEN-LIST.
To be honest I don't know if the WIEN-LIST is well-suited to help you.
Do you know why you have core electron leakage when you reduce RMT? I
have difficulties
'view structure' with xcrysden, it gives error showing the
> message "An error occured while reading file
> /root/xcrys_tmp/xc_12786/xc_struct.12786" and does not show structure.
> While initializing it gives error in 'l start', showing leakage of
> electrons: 0.148 for Sb
to the following:
I am not able to stop core leakage out of MT sphere although I changed
the separation energy up to -10 Ry and also increased the RMT upto 1%.
:WARNING: 0.042 Te CORE electrons leak out of MT-sphere
:WARNING: touch .lcore and run scf-cycle with core density
A few comments, and perhaps a clarification on what Peter said.
Remember that while Wien2k is more accurate than most other DFT codes,
it still has approximations with the form of the exchange-correllation
potential and in how the core wavefunctions are calculated. Hacking by
applying unphysical
Please only send emails to the list.
Your structure is wrong, RMTs of 1.38 for Te and 0.7 for V never occur for
a real material.
When you have the correct structure the core leakage issue will go away.
Finding out what you have done wrong is your job.
---
Professor Laurence Marks
Department
Dear Xavier,
Thank for the reply and your kind suggestions.
I guess my querie has been completely misunderstood. I know why there is a
core electron leakage when we reduce RMT. But this querie is based on the
problem I face during the course of structure minimization. I have done
quite a few
why there is a
core electron leakage when we reduce RMT. But this querie is based on the
problem I face during the course of structure minimization. I have done
quite a few of mini_lapw and have never come across this problem of
overlapping spheres.
Since the system I work on is a f-element
cannot come from core leakage
You should see something like:
:CINT001 Core Integral Atom 1 10.00
:CINT002 Core Integral Atom 21.95
in case.scfm
which should add up to 28.
In my experience, this can occur only if the symmetry operations are not ok.
copy TiC.struct into a new
...@zeus.theochem.tuwien.ac.at
<wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de Laurence Marks
<l-ma...@northwestern.edu>
Enviado: sábado, 19 de marzo de 2016 10:12 a. m.
Para: A Mailing list for WIEN2k users
Asunto: Re: [Wien] Problem of electron leakage from core in Sb2Te3
Sta
ien.ac.at> wrote:
> Hi, this is Changhoon Lee
>
> I am a beginner of Wien2K.
> I searched for this problem on the mailing list, but it did not help me.
>
> I made the TiC file like a tutorial.
> but 'run SCF' section shows an error.
>
>
> > stop error
>
> ERROR
such as
installation/computer.
I am also attaching the file to show that there is no problem with my
rescue file.
I can't proceed further with the simulation because I'm stuck in the basics.
Is it right to reinstall?
Best regards
Changhoon Lee
> stop error
ERROR: NEC01 charge leakage too large
CORE
and a=b (according to your struct file given).
I am sure that after this you'll have a liitle more space for N atoms and
further optimization of the atoms position may be possible. If it
is not enough, than you should really decrease the Rmt's and, in order to
avoid the leakage from core, insert some
%40zeus.theochem.tuwien.ac.at)
and have resolved the issue by selecting SE -12, but the calculation hang
out after LAPW0. Inspection of lapw1_1.error message is Error in LAPW1.
Please suggest me the possible solution.
One more thing I found in the list
If
you have core leakage, inspect in case.outputst whether you
Leakage was a confusing term as it can be confused with core leakage out of
the RMT, which is not what I meant. What I meant is leakage of the valence
states from, in your case, As into the RMT of Ta. For certain with +U/-eece
one has to pay attention to this, I am not sure about with SOC.
N.B
> compile msgs. It does not seem any problem. I presented the results of
> "run_lapw" command using wien2k21.1 and wien2k19.2 below
>
> with wien2k 21.1;
> -bash-4.2$ run_lapw
> LAPW0 END
> LAPW1 END
> LAPW2 END
> CORE END
> ERROR: NEC01 charge leakage too large
&
problem. I presented the results of "run_lapw" command using wien2k21.1 and
wien2k19.2 below
with wien2k 21.1;
-bash-4.2$ run_lapw
LAPW0 END
LAPW1 END
LAPW2 END
CORE END
ERROR: NEC01 charge leakage too large
with wien2k 19.2;
-bash-4.2$ /truba/home/rkatirci/wien2k/run_lapw
LAPW0 E
Can we rationalize the cut-off energy of actinide elements to be -4.5 Ry in
running lstart and rkmax as 8.0 in the input file
If there is no message about core-leakage when you run lstart, it is fine.
Are you doing the calculation for the same magnetic/nonmagnetic state as the one
you
it show the same as you wrote. But when
I set the Ry value from -10 to -12, it always show the information
below. there is still CORE electrons leak out of MT-sphere.
Is your case.struct really OK? Perhaps there is the usual bohr/angstrom
confusion? If your atoms
On 13.07.2015 14:51, Muhammad Sajjad wrote:
I used the command run_lapw -p -I -i 60 -fc 1. DO I need to
With this command you found a self-consistent solution of a density
functional problem with a certain accuracy - forces accuracy is equal 1.
As you can see the forces in your system are
5 -6.3191843659 -6.3191504344 0.20D+01
>
> RMTs were 1.80 (Ga) and 1.63 (O).
>
> Did you perhaps have 'eigenvalues below ...' errors? Did you inherit a value
> of Emin from a previous calculation, that was too high for Ga-3s? (I used -14
> Ry, last line of case
> .temp2_$loop; grep \% .temp2_$loop >> .time2_$loop; grep -v \%
.temp2_$loop | perl -e "print stderr " )
SUMPARA END
CORE END
ERROR: NEC01 charge leakage too large
> stop error
I read from the manual that this issue could be caused by improper setting of
RMT, or
Your struct file is ok.
I guess you made an error during inittialization. I'd guess you put the
semicore states into the core. The default ecut=-6.0 should be kept.
Please use just the default -prec 1 and no other options for init_lapw.
Regards
Am 20.09.2023 um 19:44 schrieb Changhoon Lee
-0.439409 1.00 1.00 0.2996 F
You clearly see that if you put CSE = -6 Ry, you will have core-leakage
due to 3P states of zinc.
So one solution is to put CSE at -8 Ry, for instance. When you encounter
such error message you should look at this outputst file.
It helps to understand how to solve the problem
Rydberg.
WARNING: R0 for atom -1 Z = 30.00 too big!
Check ZnO.outputst for which atom/states the core-leakage occurs and
rerun lstart with lower core-separation energy (or increase RMT)
We have been trying to solve this warning message by changing CSE
between -5 and -10 and also RMT value between 1
As I told you before, the core-leakage is just a warning, because the
core-superposition will take care of this (if it happens for low-E
states due to very small spheres (as in this phosphate).
I suggest you use either -8 or -10.
You can compare calculations for either setting
Am 14.03.2014 17
ND
>
> LAPW1 END
>
> LAPW2 END
>
> LAPW2 END
>
> CORE END
>
> CORE END
>
> ERROR: NEC01 charge leakage too large
>
> Could you please help me to check which part of my modification went wrong.
> Thank you for your reply in advance.
>
> The specific p
calculation, the following messages and error appeared:
LAPW0 END
LAPW1 END
LAPW1 END
LAPW2 END
LAPW2 END
CORE END
CORE END
ERROR: NEC01 charge leakage too large
Could you please help me to check which part of my modification went wrong.
Thank you for your reply in advance.
The specific procedures
-12, but the calculation hang
out after LAPW0. Inspection of lapw1_1.error message is Error in LAPW1.
Please suggest me the possible solution.
One more thing I found in the list
If
you have core leakage, inspect in case.outputst whether you can take
some high-lying core states as valence
Dear Prof. Gavin,
I am using wien 2k 19.1 & surprisingly I am not
getting any error regarding core-leakage. (I have kept initial reduction of
RMT to 0%) The output is as given below.
Commandline: x lstart -up
Program input is: "13 -6.0 "
SELECT XCPOT:
re
for what it was not written - it means to repair overlapping
RMT spheres
during force minimization. The people thus become rude and angry.
Tomas
Thank for the reply and your kind suggestions.
I guess my querie has been completely misunderstood. I know why there is a
core electron leakage
within the atomic sphere only,
which is perfectly alright if the core function is really zero
outside the sphere (check your core leakage), but since something is always
leaking out .
When you say the spectra differ on the 10^-4 level:
What is the integral ? It seems pretty much the same
Without the La1Bi1S3.struct file, it is hard to say. Look at the core
leakage of your Bi and La atoms, the values of 14.061 and 15.406,
respectively, look huge. If you check the La1Bi1S3.struct file, the RMT
values for the Bi and La atoms might be unreasonable too small. Perhaps
you
tes should go into the
valence window.
Eventually, it would also help to first create a real core-hole (setting
E-cut higher than the 6 eV and neglecting the core leakage). Once you
have a decent scf-potential with the core hole, you can do the
"semicore" 2-window calculation as indicated
I would suggest referring to previous advice given in the mailings list.
For example, there are different ways in which core leakage might need
to be addressed:
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19495.html
You might try swapping the RMT of O and P atoms:
https
>From a quick test, the issue has nothing to do with the core leakage,
rather the small P RMTs. One approach (probably not the only one) is to use
a larger RMT for the P and smaller for the O.
On Sun, Jul 12, 2020 at 12:25 PM shamik chakrabarti <
shamik15041...@gmail.com> wrote:
&g
there is
no charge neutrality?
Cells must always be neutral. Either you have a huge core leakage (NEVER
change cutt-off to -4Ry, it means huge core leakage), or you have done
something wrong when putting the extra electron or the background
charge. It could also be that your core-hole atom has MULT=2,
. You should use a cut-off energy of -7 since clear
semi-core states can be found and core leakage occurs.
With kind regards
Kurt Lejaeghere
Ghent University, Belgium
Citeren ?? wangjingjing at ciac.jl.cn:
Sir,
I have seen your answers about QTL Warning for Fe_cubic_Space
Group 225
On 26.03.2014 06:23, bruce.tian wrote:
More larger values will make the core electrons leaking. Larger values of Rmt
decrease the core electrons leakage.
Smaller volume will cause error in calculation. What error?
NMhcpNi-6
H LATTICE,NONEQUIV.ATOMS: 1
MODE OF CALC=RELA unit=ang
This comes most likely from core leakage. During init_lapw you have to
reduce -ecut XXX untile the P core states do not leak out anymore.
Am 25.09.2021 um 14:09 schrieb shamik chakrabarti:
Dear Wien2k users,
I was trying to simulate the optimized structure of
LiFePO4
Dear Prof. Blaha,
The error has appeared for atom no. 2 which is Fe
& not P. Rmt of Fe was kept to 1.99. Should I reduce Ecut to solve the
issue?
with regards,
On Sun, 26 Sept 2021 at 12:51, Peter Blaha
wrote:
> This comes most likely from core leakage.
Dear Prof. Blaha and WIEN2k users,
Of course I always use w2web :) I was manipulating sphere sizes to avoid
leakage of Mn atom, I don't know what went wrong, but its unimportant now.
Today I started calculation from the scratch in a new directory. I used
automatic RMT calculation in StructGen
loop; if ( -f .stdout2_$loop ) bashtime2csh.pl_lapw
> .stdout2_$loop > .temp2_$loop; grep \% .temp2_$loop >> .time2_$loop; grep
> -v \% .temp2_$loop | perl -e "print stderr
> *IN>" )*
>
> * SUMPARA END*
>
> * CORE END*
>
> *ERROR: NEC01 charge
Probably you need to mention how you handled the core leakage issue
during initialization (init_lapw) of WIEN2k 19.2 since if that was not
addressed it might lead to the QTL error later during the scf:
username@computername:~/wiendata/Li2NiPO4F_check$ ls
Li2NiPO4F_check.struct
username
When I check TOTAL CORE-CHARGE of Gd after lstart (and scf file),
TOTAL CORE-CHARGE: 46.00
TOTAL CORE-CHARGE INSIDE SPHERE: 45.29
TOTAL CORE-CHARGE OUTSIDE SPHERE: 0.71
MAGNETIC MOMENT IN SPHERE seems quite reasonable,
but I would like to make
? if it is too big the
calculation will take too long. there are 39 different atoms in
this calculation.
Best,
jinjun Ren
Peter Blaha wrote on 2014-03-16:
As I told you before, the core-leakage is just a warning, because the
core-superposition will take care
13 -rkmax 7 -numk 300
instead of the tutorial recommendation
init_lapw -b -vxc 13 -red 3 -rkmax 7 -numk 300
leading to R(Ta)=R(As)=2 bohr. There is in fact a lot of interstitial
space between MT radii and still no core leakage.
2) Because of significantly smaller RMTs compared to th
Your RMT spheres are too small, such that there is quite big
core leakage. If possible, choose larger RMT spheres.
On Thu, 29 May 2014, sikandar azam wrote:
Dear ALl
I am doing the initialization and got this problem
13
SELECT ENERGY to separate core and valence states:
recommended: -6.0
2011/12/30 susanta mohanta susanta.phy at gmail.com:
Dear mauna,
1) You can reduce the R0 values for corresponding atom(s) in the case.struct
files to get rid of the R0 problem.
Yes
2) You need a lower energy cutoff to reduce the core leakage.
Maybe. You should look at the RMT's carefully
s an additional
approximation. However, note that open-core calculations always have a
fairly large core-leakage. Distributing a couple of percent of 4f charge
as constant in the interstitial (or renormalizing this inside the
sphere) is a MUCH larger approximation anyway and in addition dependen
NIT CELL = 16.00
> is ok. The large
> :NEC01: NUCLEAR AND ELECTRONIC CHARGE 28.0 25.64125
> cannot come from core leakage
>
> You should see something like:
> :CINT001 Core Integral Atom 1 10.00
> :CINT002 Core Integral Atom 21.95
> in
g messages and error
appeared:
LAPW0 END
LAPW1 END
LAPW1 END
LAPW2 END
LAPW2 END
CORE END
CORE END
ERROR: NEC01 charge leakage too large
Could you please help me to check which part of my modification went wrong.
Thank you for your reply in advance.
The specific procedures and related file
uld suggest referring to previous advice given in the mailings list.
>
> For example, there are different ways in which core leakage might need to
> be addressed:
>
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19495.html
>
> You might try swapping the RMT of O a
>> Does it show any "CORE electron leak out of MT-sphere" warnings then?
>>
>> Try referring to screenshots in temporary file at:
>> https://drive.google.com/file/d/1CwHww6U2ChMU2QtxqtLga5lMpIJ6sGIB/view?usp=sharing
>> On 7/12/2020 9:07 AM, shamik chakrab
hang
out after LAPW0. Inspection of lapw1_1.error message is Error in LAPW1.
Please suggest me the possible solution.
One more thing I found in the list
If
you have core leakage, inspect in case.outputst whether you can take
some high-lying core states as valence states instead
solution.
One more thing I found in the list
If
you have core leakage, inspect in case.outputst whether you can take
some high-lying core states as valence states instead
Is it possible to make it manually with same SE ? or simple done by
lowering down SE as I did?
Many thanks
.error message is Error in LAPW1.
Please suggest me the possible solution.
One more thing I found in the list
If
you have core leakage, inspect in case.outputst whether you can take
some high-lying core states as valence states instead
Is it possible to make it manually with same SE
in the same directory, maybe with too small a cut-off energy. I
recommend you start over in a new directory with only the same
struct-file. You should use a cut-off energy of -7 since clear
semi-core states can be found and core leakage occurs.
With kind regards
Kurt Lejaeghere
Ghent
the leakage from core, insert some core levels into the valence
basis. 10 Ry which you have mentioned is rather usual as a limit for the
separation in such calculations.
Best wishes
Lyudmila Dobysheva
--
Phys.-Techn. Institute
I am using wien 2k 19.1 & surprisingly I am not
getting any error regarding core-leakage. (I have kept initial
reduction of RMT to 0%) The output is as given below.
Commandline: x lstart -up
Program input is: "13 -6.0 "
SELECT XCPOT:
recommended: P
ga5lMpIJ6sGIB/view?usp=sharing
> On 7/12/2020 9:07 AM, shamik chakrabarti wrote:
>
> Dear Prof. Gavin,
>
> I am using wien 2k 19.1 & surprisingly I am not
> getting any error regarding core-leakage. (I have kept initial reduction of
> RMT to 0%) The
mpounds, I went to 8.0 just for convergence checking purposes. However
average differences in forces between 7.0 and 8.0 were quite small < 0.2
mRyd/Bohr
"
Another possible problem: SiO2 might have small spheres for Si leading
to quite some core leakage ??? Either use .lcore or put the Si
oop;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p]///
/ ) >& .stdout2_$loop; if ( -f .stdout2_$loop ) bashtime2csh.pl_lapw
.stdout2_$loop > .temp2_$loop; grep \% .temp2_$loop >> .time2_$loop;
grep -v \% .temp2_$loop | perl -e "print stderr
/IN>" )///
/ SUMPARA END
converge
it with enough plane waves (large computational effort, RKMAX=9-10) and
you have NO CORE-leakage.
PPS: For highly accurate results (like equillibrium volumes with 3
digits after the comma) I'd for instance not use RMTs above 2.0 (or
maybe 2.2 for larger, heavier atoms)
I cannot
an RMT ~ 1.6 for Sn (RMTs
difference should not be > 30 %). This means that the ecut should be set
< -9.8 Ry which includes the 4s electrons to valence states. What are
the consequences?
Without test: I would "break" my own rules and set the Sn sphere still
to 2.0 or 2.2 (such that
the core leakage (because of
these small spheres) with .lcore.. I just set the E-core=-6. But
there are leakage:
WARNING: 0.013 PCORE electrons leak out of MT-sphere
:WARNING: Rerun lstart with lower E-core separation energy (or increase
sphere size)
:WARNING
check TOTAL CORE-CHARGE of Gd after lstart (and scf file),
?TOTAL CORE-CHARGE: ? ? ? ? ? ? ? ? ? 46.00
?TOTAL CORE-CHARGE INSIDE SPHERE: ? ? 45.29
?TOTAL CORE-CHARGE OUTSIDE SPHERE: ? ? 0.71
MAGNETIC MOMENT IN SPHERE seems quite reasonable,
but I would like to make sure whether
at theochem.tuwien.ac.at wrote:
When I check TOTAL CORE-CHARGE of Gd after lstart (and scf file),
?TOTAL CORE-CHARGE: ? ? ? ? ? ? ? ? ? 46.00
?TOTAL CORE-CHARGE INSIDE SPHERE: ? ? 45.29
?TOTAL CORE-CHARGE OUTSIDE SPHERE: ? ? 0.71
MAGNETIC MOMENT IN SPHERE seems quite reasonable,
but I would like
Update your WIEN2k version!
If you use a newer version of WIEN2k, it will detect the core leakage
and offers to create a .lcore file, which will direct the run_lapw
script to call dstart with a special switch to overlap the core
densities and handle the leakage properly. (of course
, it will detect the core
leakage
and offers to create a .lcore file, which will direct the run_lapw
script to call dstart with a special switch to overlap the core
densities and handle the leakage properly. (of course, this will not
account for any core-core interactions, but they still should
, it will detect the core
leakage
and offers to create a .lcore file, which will direct the run_lapw
script to call dstart with a special switch to overlap the core
densities and handle the leakage properly. (of course, this will not
account for any core-core interactions, but they still should
:EPH006: 0.2564 0.28360.4947 0.42320.2343 0.56060.0193 0.5492
Update your WIEN2k version!
If you use a newer version of WIEN2k, it will detect the core
leakage
and offers to create a .lcore file, which will direct the run_lapw
script to call dstart with a special
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