Dear Experts,
This query is about how to get HOMO-LUMO from Wien2k.
Please correct me if I am heading to the wrong calculation.
We see that the case.bands.agr file gives Fermi energy at VBM ( at top of VBM
which we can call HOMO) and next level (CBM) is LUMO.
But from this band structure or scf
onfused.
[1] https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg11478.html
On Saturday, 11 August, 2018, 1:22:32 AM IST, chin Sabsu
wrote:
Hii List,
I want to apply SO with pbe+mbj on a system (inorganic) which is having
Cesium, Tellurium, and Indium on Wien2k_1
Hii List,
I want to apply SO with pbe+mbj on a system (inorganic) which is having
Cesium, Tellurium, and Indium on Wien2k_16. For the same I am getting below
-Energy parameters
A. p-Energy parameters for Cs atom is :
1 0.30 0. CONT 1
1 -0.66 0.0010
Dear All
For some case, I am getting optimized parameters with GGA while PBE is
overestimating.
It is well known from the literature that for most of the cases, PBE is good
for band structure.
So I am curious to know whether I can do optimization with GGA and then use
PBE with GGA optimized
I don't know. ana2D was contributed by Morteza Jamal.
Maybe some output from gnuplot or numbers calculated by bc.
In any, that many digits are meaningless.
Am 27.07.2018 um 11:16 schrieb chin Sabsu:
> Dear Peter Sir
>
> I have done 2D optimization for a case and I need to make Vconst* fi
Dear Peter Sir
I have done 2D optimization for a case and I need to make Vconst* files
(manually, I deleted some that ana2D code gave).For example, I need to prepare
like this:
31.539224 13.55935 5021.80108 -197506.77004096 2.32601297259824401612
V-15.0_COA_-6.0
Here I see the decimal value
Dear Wien2k Users,
Sorry to disturb you on this beautiful holiday!
I encounters a difficulty to understand meaning of below parameters or I should
say I could not figured it out in which file I should set them:
(1) Wave function and potential expansion inside the muffin-tins are denoted by
Dear Peter Sir,
I followed your advice and tried to run O_atom in the orthorhombic large box
(27, 28, 29 Bohr) with the same rmt 1.1 that I used for O2_mol with GGA and
TETRA.
In addition to the queries mentioned at the end of this email, I am mentioning
main concern about what I did
ces on the atoms if they remain
small (usually they do unless you started much too small).
Am 23.04.2018 um 12:14 schrieb chin Sabsu:
> Dear Sir,
> I am thankful for the confirmation of the state of O2 molecule.
>
> I am tried to reproduce some results for oxygen deficient system but I
, 23 April, 2018, 10:32:22 AM IST, Peter Blaha
<pbl...@theochem.tuwien.ac.at> wrote:
This is the configuration for a spin-polarized O atom.
And yes, this starting configuration will lead to the triplet state of
O2 (when you perform spin-polarized calculations.)
Am 22.04.2018 um 08:16 sc
Dear Users,
Could you please advice me whether below *.inst form O2 in triplet state? three
e- in dn and one e- in up state?
O
He 3
2,-1,1.0 N
2,-1,1.0 N
2, 1,1.0 N
2, 1,1.0 N
2,-2,2.0 N
2,-2,0.0 N
END of input (instgen_lapw)
Thanks and best regards,
Chin S.
tut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden
Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von chin Sabsu
[chinsa...@yahoo.in]
Gesendet
Dear All,
Could you please tell me how to optimize pseudocubic structure in wien2k?I
looked over mailing list and the UG but I could not find any information.
regards
Chin S.
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
cs:
Are you using a different k-mesh than the one for the SCF?
On Tuesday 2018-02-20 09:10, chin Sabsu wrote:
>Date: Tue, 20 Feb 2018 09:10:26
>From: chin Sabsu <chinsa...@yahoo.in>
>Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
>To: A Mailing
t;t...@theochem.tuwien.ac.at>
wrote:
Which version of WIEN2k are you using?
On Friday 2018-02-16 14:31, chin Sabsu wrote:
>Date: Fri, 16 Feb 2018 14:31:16
>From: chin Sabsu <chinsa...@yahoo.in>
>Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
>To: A.
D
OPTIC END
OPTIC END
OPTIC END
OPTIC END
OPTIC END
OPTIC END
JOINT DOS END
On Friday 16 February 2018, 7:15:00 PM IST, t...@theochem.tuwien.ac.at
<t...@theochem.tuwien.ac.at> wrote:
Which version of WIEN2k are you using?
On Friday 2018-02-16 14:31, chin Sabsu wrote:
>
Dear Wien2k Tran Sir and others,
Do we need to put -hf switch with "x lapw2" when calculating the optical and
doss properties from YS-PBE0?Without -hf I got optical and DOSs without any
error but when I use -hf with lapw2 I am getting an error:
LAPW1 END
LAPW1 END
LAPW1 END
FERMI - Error
and productive reply.
Chin S.
On Sunday 28 January 2018, 3:31:32 PM IST, chin Sabsu <chinsa...@yahoo.in>
wrote:
Thanks Sir for your valuable time for me.I will try to use PBE0. I am using
PBE0 first time and do not know how much time wien2k will take for it. I will
update her
ow you to estimate the residual forces using both GGA and
hybrid, which will be one more confirmation (or not) that GGA is sufficient for
your system.
Cheers
Xavier
Le 27/01/2018 à 16:01, chin Sabsu a écrit :
Sir, it is A2BX6, x is halogen.
Sent from Yahoo Mail on Android
Dear Stefaan Sir
Below are my updates:
A. For mesh sizeI got your point and in all different distorted structure (with
different inequivalent atoms) I am having the same number of electrons while
the number of inequivalent atoms are different. NE varies from 154 to 616(1x1x1
cell) to 4928
s more electrons, the total number of
k-points can be divided by 2 (e.g. from -numk 1000 to -numk 500), without
having to care about divisions per axis.
Stefaan
Van: Wien [mailto:wien-boun...@zeus.theochem.tuwien.ac.at]Namens chin Sabsu
Verzonden: vrijdag 26 januari 2018 17:
I would like to join this discussion and have two queries!
I finished some scf with - fc 0.1. Previously I was not aware of TOLF but now
I see the importance of TOLF factor. Now I see that TOLF is defined in
case.inM.
In UG, it is mentioned that "TOLF: force tolerance, geometry optimization
a much smaller
supercell how large rkmax needs to be in order to have sufficiently precise
forces, and then use immediately that rkmax for your large system.
Stefaan
===
Van: Wien [mailto:wien-boun...@zeus.theochem.tuwien.ac.at]Namens chin Sabsu
Verzonden: donder
atoms to their
original positions, where the forces are zero).
Stefaan
Van: Wien [mailto:wien-boun...@zeus.theochem.tuwien.ac.at]Namens chin Sabsu
Verzonden: donderdag 25 januari 2018 18:19
Aan: A. Mailing List for WIEN2k Users <wien@zeus.theochem.tuwien.ac.at>
Onderwerp:
an be really bad).
Hope it will help you.
Cheers
Xavier
Le 22/12/2017 à 10:32, chin Sabsu a écrit :
Dear Sir,
I am working on the system ABO3 .
I have calculated formation energy in two ways:
Delta_E= Et[ABO3] - Et[AO] - Et[BO2] -- (1)
Delta_E= Et[ABO3] - Et[A] - Et[B] - 3/2Et
Dear Sir,
I am working on the system ABO3 .
I have calculated formation energy in two ways:
Delta_E= Et[ABO3] - Et[AO] - Et[BO2] -- (1)
Delta_E= Et[ABO3] - Et[A] - Et[B] - 3/2Et[O2] - (2)
The Delta_E is positive 0.04 Ry from Eq (1) while is negative from Eq 2.
Why is the
tory and restart there by modifying your
file case.struct - perhaps using programs like structgen and supercell.
Good luck
---
Dr. Martin Pieper
Karl-Franzens University
Institute of Physics
Universitätsplatz 5
A-8010 Graz
Austria
Tel.: +43-(0)316-380-8564
Am 30.11.2017 06:12, schrieb chin Sabsu:
Dear Peter Sir and other experts,
Could you please explain how to deal charged vacancy and neutral vacancy?
If I remove an atom (say x^+2) from the unit cell then the Unit cell will be
charged unit cell with charge -2e.If I remove an atom (say x^-2) from the unit
cell then the Unit cell will be
Hello,
What I asked about IFFT parameters in that if they should be same in all cases
then I have a problem now:
I run ZrO2 (monoclinic) for optimization and getting "XCPOT3 - Error" at the
beginning of the one middle scf step while I have used Gmax=24. I am sure if I
use IFFt as 0 0 0 2 then
Dear Sir,I faced QTL-B error and I changed Ef in case.in1 to -0.5 but it
automatically restored to the original value after a couple of cycles.
Please suggest me what should I change so that the qtlb error do not occur. I
also used in1new 2 and the scf went more than 70 cycles and I again saw
e
eg. a 2x2x2 k-mesh, while the cell with one FU should have a 4x4x4 k-mesh).
iii) consistent RKmax (see faq)
iv) identical E-parameter settings, IFFT factors, GMAX, LVNS,
Hope this is clear now.
Am 13.11.2017 um 17:16 schrieb chin Sabsu:
> Thank you very much Sir for a very ni
identical RMT, but RKmax= 6/1.1*2.2=12
>
> I'm preparing a faq page on this topic, which should come up on
> www.wien2k.at in a few hours.
>
>
> On 11/12/2017 09:11 PM, chin Sabsu wrote:
>> Dear Prof. Alay/Peter/Marks/Stefaan or any expert user
>>
>> As
@zeus.theochem.tuwien.ac.at/msg16736.html
Thank you in advance,
Chin Sabsu
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien
stern.edu> wrote:
You do not need want RKMAX 6.5 for O2, because you will need RMTs of about 1.2.
6.0 or 5.75 will be fine. BUT you have to use the same O RMT & RKMAX for the
oxide.
You need more computing resources.
On Nov 7, 2017 13:46, "chin Sabsu" <chinsa...@yahoo.in> w
using iterative diagonalization (runsp -it) as
was mentioned before:
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2017-November/027303.html If
none of that helps, it looks like your stuck with doing less accurate
calculations using small RKmax values.
On 11/6/2017 9:24 AM, chin Sabsu wrote:
In addition to the last email. I see a strange warning: "WARNING: VX .gt.
+1.0". I used PBE (As it is mentioned that for complex cases we can do
initialization with GGA and the scf can be continued with PBESol). Is this
harmful?
On Monday, 6 November 2017 9:54 PM, chin Sab
system tries to compensate for the lack of fast RAM by caching memory to the
slow hard disk drive.
On 11/6/2017 3:41 AM, Lyudmila Dobysheva wrote:
6 Nov 2017, 14:37 +04:00 оfrom chin Sabsu <chinsa...@yahoo.in>:
Original RKMAX was 7.0 with NMATMAX (NUM) up to 25000 (8000) and the output
is::RKM : MATRIX SIZE 18985LOs: 10 RKM= 5.18 WEIGHT= 1.00 PGR:
On Monday, 6 November 2017 12:22 AM, chin Sabsu <chinsa...@yahoo.in> wrote:
Dear Sir,
I am running the O2 molecule (F-cell) on an i5desktop with 8GM memory, Ubuntu
16.04, Wien2k_17.1.
I am getting the error:
With
On Monday, 6 November 2017 12:22 AM, chin Sabsu <chinsa...@yahoo.in> wrote:
Dear Sir,
I am running the O2 molecule (F-cell) on an i5desktop with 8GM memory, Ubuntu
16.04, Wien2k_17.1.
I am getting the error: :WARN : WARNING: RKmax reduced due to NMATMAX
After scra
Dear Sir,
I am running the O2 molecule (F-cell) on an i5desktop with 8GM memory, Ubuntu
16.04, Wien2k_17.1.
I am getting the error: :WARN : WARNING: RKmax reduced due to NMATMAX
After scratching the mailing list I supposed to overcome this issue if I
increase NMATMAX and NUM value but it
Dear Sir,
I wanted to summerise the results but O2 is still running (F- cell now), [I am
leaving O2 case pending for a while and will write you after having scf
conversed.
The below is the case of Si:
Sir, my intention is to calculate atomic energy and Cohesive energy of Si and
O2.and, Yes,
Dear Peter Sir,
Do Si [S^23P^4] and Ge [4S^24P^2] are also an open shell case?
Because my Si atomization energy is fluctuating without -sp switch after 55 scf
cycles also.
Sincerely
Chin
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
Dear Sir
I want to run scf for oxygen molecule.
I found a contradiction in the literature about the structure of Oxygen so I am
asking here for any comment.
In many of the paper published using Wien2k, authors used O2 in 15Ang cubic box
(results are matching with the experimental values in
Dear Users,After successful attempt of electronic, optical and magnetic
properties, I tried to run Boltztrap calculation.In an alloyed compound with
different doping level concentrations, I encountered below error.
"Error - Fermi level was not found for doping"
Please suggest me:What does it
Dear Prof. Oleg
Thank you very much for your quick reply and offer for VESTA.I will work on the
suggestions of Marks and will meet again. Hopping for any suggestions from
Marks, Plaha and other Wien2k users.
bestChin
___
Wien mailing list
Dear Prof. Oleg, Prof. Blaha, and Prof. MarksThank you very much for your
response.
I have tried to terminate the surface layer by using octave program. But I
could not found any fruitful result. I went through UG also.The available tools
in UG are only limited to rotate, shift, merge, bla bla.
46 matches
Mail list logo
