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://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18031.html
Li 1.56
Ni 2.05
P 1.36
O 1.52
F 1.88
Since your RMT of Li, Ni, P, O, and F are of various sizes and some are
on the side of being small, you probably have one of those calculations
that more difficult to setup and converge:
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09842.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg11853.html
This might be common problem [
http://susi.theochem.tuwien.ac.at/reg_user/faq/qtlb.html ] when working
with structures having P with a small RMT:
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg01534.html
If I read correctly, -9.2 instead -6.0 as the separation energy in
lstart and removal of a second l=0 line in case.in1 for handling P with
a small RMT was used in the thread of posts at:
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg11933.html
On 7/12/2020 11:24 AM, shamik chakrabarti wrote:
Dear Prof. Gavin,
I am sorry for the previous reply. Yes,
after, grep WARNING *.outputs the following warnings appeared
WARNING: 0.038 P CORE electrons leak out of MT-sphere !!!!
:WARNING: 0.038 P CORE electrons leak out of MT-sphere !!!!
:WARNING: touch .lcore and run scf-cycle with core density superposition
:WARNING: Or: rerun lstart with lower E-core separation energy
:WARNING: ORBITAL: 2P* -9.172 -9.141
:WARNING: ORBITAL: 2P -9.104 -9.074
WARNING: 0.038 P CORE electrons leak out of MT-sphere !!!!
Should I go for touch .lcore now...
with regards,
On Sun, 12 Jul 2020 at 21:48, shamik chakrabarti
<shamik15041...@gmail.com <mailto:shamik15041...@gmail.com>> wrote:
I am using w2web. After following your suggestion, I got the
following message in w2web page.
Commandline: : grep WARNING *.outputst
Program input is: ""
Execute another command line:
Type of execution:
Also, in case.outputst there is no warning message displayed.
with regards,
On Sun, 12 Jul 2020 at 21:30, Gavin Abo <gs...@crimson.ua.edu
<mailto:gs...@crimson.ua.edu>> wrote:
It might only show that in a terminal. Are you using w2web,
are the warnings in the Li2NiPO4F_check.outputst file?
1. In w2web, click on "command line" under Execution in the
left menu.
2. In the "Execute a command line" box, type: grep WARNING
*.outputst
3. Click the Run button
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 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 output is as given
below.
Commandline: x lstart -up
Program input is: "13 -6.0 "
SELECT XCPOT:
recommended: PBE [(13) GGA of Perdew-Burke-Ernzerhof 96]
LDA [( 5)]
WC [(11) GGA of Wu-Cohen 2006]
PBESOL [(19) GGA of Perdew etal. 2008]
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
STOP LSTART ENDS
1.4u 0.0s 0:01.45 100.0% 0+0k 0+11872io 0pf+0w
& during 1st iteration, it is showing the ghost band error
with regards,
On Sun, 12 Jul 2020 at 19:49, Gavin Abo <gs...@crimson.ua.edu
<mailto:gs...@crimson.ua.edu>> wrote:
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@computername:~/wiendata/Li2NiPO4F_check$
init_lapw -s lstart
next is lstart
next is lstart
CREATE A NEW Li2NiPO4F_check.inst FILE with PROPER ATOMS
If necessary specify switches for instgen_lapw (or press
ENTER):
-up (default) -dn -nm (non-magnetic) -ask
-nm
15 Atoms found: with labels Li Li Li Ni Ni P
P O O O O O O F F
generate atomic configuration for atom 1 : Li
generate atomic configuration for atom 2 : Li
generate atomic configuration for atom 3 : Li
generate atomic configuration for atom 4 : Ni
generate atomic configuration for atom 5 : Ni
generate atomic configuration for atom 6 : P
generate atomic configuration for atom 7 : P
generate atomic configuration for atom 8 : O
generate atomic configuration for atom 9 : O
generate atomic configuration for atom 10 : O
generate atomic configuration for atom 11 : O
generate atomic configuration for atom 12 : O
generate atomic configuration for atom 13 : O
generate atomic configuration for atom 14 : F
generate atomic configuration for atom 15 : F
> lstart (08:05:05) SELECT XCPOT:
recommended: PBE [(13) GGA of Perdew-Burke-Ernzerhof 96]
LDA [( 5)]
WC [(11) GGA of Wu-Cohen 2006]
PBESOL [(19) GGA of Perdew etal. 2008]
13
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
-6.0
STOP LSTART ENDS
3.9u 0.0s 0:10.78 37.1% 0+0k 0+11808io 0pf+0w
WARNING: 0.038 P CORE electrons leak out of MT-sphere !!!!
:WARNING: 0.038 P CORE electrons leak out of
MT-sphere !!!!
:WARNING: touch .lcore and run scf-cycle with core
density superposition
:WARNING: Or: rerun lstart with lower E-core separation
energy
:WARNING: ORBITAL: 2P* -9.194 -9.194
:WARNING: ORBITAL: 2P -9.126 -9.126
WARNING: 0.038 P CORE electrons leak out of
MT-sphere !!!!
check Li2NiPO4F_check.outputst how much core
charge leaks out
if you continue, file .lcore will be created and
the scf-cycle
will be run with core-density superposition
alternatively you can rerun lstart with a smaller
ECORE
-----> continue with kgen or edit the
Li2NiPO4F_check.inst file and rerun lstart (c/e)
On 7/12/2020 7:38 AM, shamik chakrabarti wrote:
Dear Wien2k users,
I am trying to run a
calculation of 72 atomic unit cell & it shows Ghost band
error at the first iteration.
In SCF2 file the following line indicates the error;
:WARN : QTL-B value eq.9283.65 in Band of energy
-3.30070 ATOM= 7 L= 0
:WARN : You should change the E-parameter for this atom
and L-value in case.in1 (or try the -in1new switch)
I am attaching the struct file herewith this mail.
Looking forward to hearing from you.
with regards,
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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SEARCH the MAILING-LIST at:
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--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
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