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Dear Alexey,

thanks for reporting the outcome of your attempt. So far, we have not extensively employed exciting with delta-SCF methods.

Possible technical issues might be related to the manipulation of the species files. You may have a look at our dedicated tutorial for more information.

Best regards,
Caterina Cocchi
(exciting team)

Dear, Caterina.

Thank you for the answer.

I have tried to do what I stated here before for a graphene sheet using 3x3 supercell (18 atoms in total). Unfortenutally, I found that the energy difference between ground and excited states is unphysically large. It is something about -188.1 Hartree which is really big value. The experimental value is 284.5 eV ~ 10.5 Hartree.
Do you have any suggestions why is that?


With regards,

Alexey.


PostDoc Fellow, Atomistic Simulation Centre, School of Mathematics and Physics,
Queen's University Belfast, Belfast BT7 1NN, Northern Ireland, United Kingdom
E-mail: ku.ca.buq|vestraK.A#ku.ca.buq|vestraK.A

Dear Alexey,

what you have in mind sounds reasonable, but unfortunately it was never really tested in our code, especially for bulk materials. Therefore, we cannot guarantee it is producing meaningful results. If you feel like experimenting your proposed procedure with exciting we will be happy if you could share your outcomes with us and the community of users who regularly visit this Forum. If you are interested in collaborating with us on a specific project that you believe needs our support, feel free to contact us privately. You can find my our email addressed at this page http://sol.physik.hu-berlin.de/index.php?page=group-members.

With best regards,
Caterina Cocchi
(exciting team)

Is there a way to calculate binding energy for the core state?
Does the delta-SCF method work with Exciting code?

In other words.
Let say, I have to study some system AB and I want to calculate XPS spectra for that system of interest.
Firstly, I will create large enough supercell in order to avoid hole-hole interaction.
After, I will do SCF calculation for a ground state of that supercell where I can grab a ground state total energy - Eg.
Then I will choose one single atom in the supercell to be perturbed (ionised)- let say it is an element A.
After, I will name it with a different name Ap so that code can treat it as a different element.
Thereof, I will create the corresponding species file Ap.xml where I will take away one electron from the core state I want to study.
Then in order to enforce charge neutrality of the supercell I will put chgexs equal 1.
After, I will do SCF calculation for an excited system which will give me a value of total energy for the ionised supercell - Eexc.

So, will the difference Eg-Eexc give me a binding energy for the chosen core state of atom A.

With regards, Alexey.


PostDoc Fellow, Atomistic Simulation Centre, School of Mathematics and Physics,
Queen's University Belfast, Belfast BT7 1NN, Northern Ireland, United Kingdom
E-mail: ku.ca.buq|vestraK.A#ku.ca.buq|vestraK.A

Hala (guest) 17 Jul 2017 19:55
in discussion Forum / Support Questions » sh 1: bad substitution

gfortran

by Hala (guest), 17 Jul 2017 19:55

Dear catrina,
thank you for your patience and response.

Re: ‌Bi excitons by sahel loushabsahel loushab, 06 Jul 2017 05:08

Dear Sahel,

to my knowledge this is a task that currently no ab initio package can perform "black box". In any case, if you plan to use other codes for your research, you should refer to their respective user-guides and forums to get specific assistance.

Best regards,
Caterina Cocchi
(exciting team)

Re: ‌Bi excitons by Caterina CocchiCaterina Cocchi, 04 Jul 2017 08:04

Dear caterina,
thanks so much. can I do this with WIEN2k or QUANUMESPRESSO?

Re: ‌Bi excitons by sahel loushabsahel loushab, 04 Jul 2017 07:20

Dear Sahel,

if you are referring to bi-excitons, namely bound states of two excitons, exciting is not (yet) capable to describe them.

Best regards,
Caterina Cocchi
(exciting team)

Re: ‌Bi excitons by Caterina CocchiCaterina Cocchi, 03 Jul 2017 14:25

Hi. I am working on Bi ecxitons for my thesis.I want to know if with this package I can do the relevent calculations.
thank you.

‌Bi excitons by sahel loushabsahel loushab, 03 Jul 2017 08:41

gfortran -O3 -march=native -fopenmp -DUSEOMP -ffree-line-length-0 -cpp -DXS -DISO -DLIBXC -I
./finclude -c -I../../src ../../src/mod_potential_and_density.F90
../../src/mod_potential_and_density.F90:11:10:

Use modinput
1
Fatal Error: Can't open module file ‘modinput.mod’ for reading at (1): No such file or directo
ry
compilation terminated.
Makefile.mkmf:961: recipe for target 'mod_potential_and_density.o' failed
make[3]: *** [mod_potential_and_density.o] Error 1
m

vorwerkcvorwerkc 02 Jun 2017 12:38
in discussion Forum / Support Questions » sh 1: bad substitution

Dear all,
thank you for bringing the error message to our attention.
It seems that the error depends on the architecture you use. Could you provide information on the gfortran compiler version and the version of your default shell?

Best regards
Christian Vorwerk
(exciting team)

by vorwerkcvorwerkc, 02 Jun 2017 12:38

Hello everyone,

I was doing some calculations with GGA_PBE_SOL and, when I added spin-orbit coupling I got the message "Warning(init0): GGA inconsistent with non-collinear magnetism". Which kind of error should I expect if I still use GGA for the calculations? Is there any case where I can ignore this warning or do I need to change to L(S)DA to get any correct observable?

Thanks!

GGA inconsistent with non-collinear magnetism by Antônio Manesco (guest), 02 Jun 2017 11:35
Hala (guest) 31 May 2017 02:12
in discussion Forum / Support Questions » sh 1: bad substitution

I have the same problem. I used the above mentioned way to solve the problem (bash xxx.sh) but it did not work.

Anybody can help in solving this problem please answer the post

Thanks

by Hala (guest), 31 May 2017 02:12
DmitriiNabokDmitriiNabok 27 May 2017 09:48
in discussion Forum / Support Questions » shg energies

Hi Mike,

Ok, in this case my guess would be to check the total number of basis functions (the maximum number of the available states). This info is printed in INFO.OUT or simpler to find it in KPOINTS.OUT (last column). An alternative way to look at EIGVAL.OUT file and see the number of printed eigenenergies and their values.
If you discover that instead 5000 states EIGVAL.OUT contains only 1000, you should recalculate your system using a higher value of rgkmax (add more augmented plane-waves) and check if you reach a wanted upper energy.

Well, you could also send me your input file so I'll not guess about the reason :-)

Best,
Dmitri

by DmitriiNabokDmitriiNabok, 27 May 2017 09:48
Mike Mitchell (guest) 26 May 2017 14:38
in discussion Forum / Support Questions » shg energies

Hi Dmitri:
I did try that, wmax=1.0 and asked for 5000 states… Still no go…
Any other ideas?

—Mike

by Mike Mitchell (guest), 26 May 2017 14:38

Hi Mike,

Did you try to increase wmax value in addition to the number of empty states?

Best regards,
Dmitri

Re: shg energies by DmitriiNabokDmitriiNabok, 24 May 2017 07:29
Luan Guo (guest) 23 May 2017 20:08
in discussion Forum / Support Questions » sh 1: bad substitution

I got the problem too!
I search on-line, it's says that,we should run it with

bash xxx.sh

sth like this, I didn't try.
Luan Guo

by Luan Guo (guest), 23 May 2017 20:08
shg energies
Mike Mitchell (guest) 23 May 2017 14:37
in discussion Forum / Support Questions » shg energies

Hello all:
Thanks for the great code!
I was wondering how I would specify the emax variable for the shg calculations? I'm interested in looking at photon energies near the absorption edge. I tried asking for more empty states (nempty) but still only get energies up to 25eV.
Thanks!

—Mike

shg energies by Mike Mitchell (guest), 23 May 2017 14:37
Bad substitution
Hala (guest) 11 May 2017 21:07
in discussion Forum / Support Questions » Bad substitution

when I run EXECUTE-single.sh I get sh:1 bad substitution
I am working on Ubuntu 14.04

Bad substitution by Hala (guest), 11 May 2017 21:07
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