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I creat an input file by wyckoff atomic position.can you tell me how can i reduce atom coordinat?

<input>

<title>Phosphorene</title>

<structure speciespath="/opt/exciting/species">

<crystal scale="1.0">
<basevect> 6.261229596 0.000000000 0.000000000 </basevect>
<basevect> 0.000000000 19.79110179 0.000000000 </basevect>
<basevect> 0.000000000 0.000000000 8.265662105 </basevect>
</crystal>
<species speciesfile="P.xml" rmt="2.20">
<atom coord="0.00000000 0.10340 0.08060 "/>
<atom coord="1.00000000 0.10340 0.08060 "/>
<atom coord="0.00000000 0.39660 0.58060 "/>
<atom coord="1.00000000 0.39660 0.58060 "/>
<atom coord="0.00000000 0.89660 0.91940 "/>
<atom coord="1.00000000 0.89660 0.91940 "/>
<atom coord="0.00000000 0.60340 0.41940 "/>
<atom coord="1.00000000 0.60340 0.41940 "/>
<atom coord="0.50000000 0.60340 0.08060 "/>
<atom coord="0.50000000 0.39660 0.91940 "/>
<atom coord="0.50000000 0.89660 0.58060 "/>
<atom coord="0.50000000 0.10340 0.41940 "/>
<atom coord="-0.50000000 0.10340 0.41940 "/>
<atom coord="0.00000000 -0.10340 -0.08060 "/>
<atom coord="1.00000000 -0.10340 -0.08060 "/>
<atom coord="1.50000000 0.10340 0.41940 "/>
<atom coord="-0.50000000 0.89660 0.58060 "/>
<atom coord="0.00000000 1.10340 1.08060 "/>
<atom coord="1.00000000 1.10340 1.08060 "/>
<atom coord="1.50000000 0.89660 0.58060 "/>
<atom coord="-0.50000000 0.39660 0.91940 "/>
<atom coord="1.50000000 0.39660 0.91940 "/>
<atom coord="0.50000000 0.39660 -0.08060 "/>
</species>

</structure>
<input>

Re: Posphorene input.xml by sahel loushabsahel loushab, 19 Oct 2017 12:47

Dear Sahel Loushab,

in order to convert a cif file to and input for exciting we suggest you to use the visualization program VESTA. You can then proceed in producing the input file as suggested in this older post in our forum: http://exciting-code.org/forum/t-1155705

The number of atoms in the structure is given by the number of entries in the element atom.

exciting supports both multi-threading and MPI. To execute a parallel run, you have to correctly set-up your submission script, which is solely dependent on your machine.

I hope this helps.

Best regards,
Caterina Cocchi
(exciting team)

It's cif file number is: 9012486.cif
I can't post this file!!!

Re: Posphorene input.xml by sahel loushabsahel loushab, 18 Oct 2017 15:36

Dear exciting group,
I am a new user of this code. I want building an input file for Phosphorene. I got cif file for this structure of Crystallography Open Database.
But i can't change atom coordinate and basevectores to input.xml.Can you help me? and how can i controle the number of atoms in a structure? and at the end,is Exciting code multithread? if no how can i execute a MPI run?
Best regards,
sahel loushab

Posphorene input.xml by sahel loushabsahel loushab, 18 Oct 2017 15:31

Dear exciting team,

I am a PhD student at the technical university of Vienna and I am trying to calculate the band structure of transition metal dichalcogenides including SO coupling and would like to plot the spin character of the bands. Is that possible in exciting and if yes what parameters do I have to set in the input file and how is the output written? I know how to get it in collinear magnetism and that the angular momentum band character can be plotted.

Thank you in advance,
Valerie

I have already write a scripting. thanks a lot

Re: POSCAR to input.xml by ke yangke yang, 14 Oct 2017 10:03

dear exciting group,

When I do some calculation, it seems that it can never converge. It all reached self-consistent loops maximum 200.
It is possible that we can control the standard of convergence. For example, We set the enrgy convergece not 10-6 but a small one 10-4.
I already know that 'epsengy' can control the energy convergence tolerance.
what I don't kown is that "once It reach the energe convergence 10-4, it shun down no matter if the charge convergece is also reached."

yours,
ke

Convergence problem by ke yangke yang, 14 Oct 2017 10:00
ANURADHA (guest) 12 Oct 2017 08:04
in discussion Forum / Support Questions » Elastic with quantum espresso

can anyone tell me how to interface elastic with qe?

by ANURADHA (guest), 12 Oct 2017 08:04

dear exciting group,
Can i asking whats the main different between exciting carbon & exciting boron?
I start my calculation in exciting carbon,but now i see some propertice can calculate in exciting boron but no in exciting carbon.can i continue my calculation in exciting boron and use old data,that gained from exciting carbon?

Dear Sahel Loushab,

in order to calculate atomic contributions to the density of states you should set the attribute lmirep=true inside the dos element of the properties block. For more details about this attribute you can refer to the corresponding entry in the Input Reference.

As a side remark, for a correct use of this Forum, you should create a new thread for each new question like this.

Best regards,
Caterina Cocchi
(exciting team)

Re: ‌Bi excitons by Caterina CocchiCaterina Cocchi, 07 Oct 2017 13:45

Hi dear Caterina,
I tried calculating Magnetice propertice for some materials, but i can calculated total DOS and i need partial DOS too.
can you helpe me how can i do this? ُ
Thanks for your attention.
Regard,
sahel loushab

Re: ‌Bi excitons by sahel loushabsahel loushab, 06 Oct 2017 17:56

Hello!
I try to do calculation for a system with 102 electron and 12 atoms with cubic lattice, no symmetry. However, the Maximum number of plane-waves is 15515 and the Total number of local-orbitals is 40. This 15515 is too big and the process is too slow. Since I am new to Exciting package, I wonder how should I set the parameters and make it run faster?

How to reduce the number of plane-waves by wenshen (guest), 04 Oct 2017 20:03
sgroup not found
Jolayemi Omamuyovwi Rita (guest) 03 Oct 2017 12:13
in discussion Forum / Support Questions » sgroup not found

Dear ElaStic user,

I am new to using the Elastic code. However, I have searched for useful information on how to use this code alongside with Quantum Espresso.

After running the ElasStic_Setup_ESPRESSO, I got the error message: sgroup not found.

I will appreciate any comment in order to overcome this challenge.

Thank you.

Jolayemi Omamuyovwi Rita
University of Benin
Nigeria

sgroup not found by Jolayemi Omamuyovwi Rita (guest), 03 Oct 2017 12:13

Dear Sahel Loushab,

the principles explained in the basic tutorials are valid also for low-dimensional systems. The choice of bulk materials is meant to reduce computational times.

For specific hints related to low-dimensional systems, you may refer to our advanced tutorial about graphene that you may find at this link: http://exciting-code.org/carbon-graphene-from-the-ground-state-to-excitations.

Best regards,
Caterina Cocchi
(exciting team)

Re: ‌Bi excitons by Caterina CocchiCaterina Cocchi, 20 Sep 2017 13:03

Hi exciting group,
I studied basic tutorials. all of them was about calculatin for a bulk. can i use this code for sheet? and how?
Thanks a lot,
sahel loushab

Re: ‌Bi excitons by sahel loushabsahel loushab, 20 Sep 2017 06:50

Hello exciting community!

I was wondering if there is a way to transform the simple POSCAR or .struct file to input.xml with a simple scripting. It needn't do anything, but a simple structrue
elements. Because when structure is complex, It's hard to do it hand by hand.
And I think another advise is that if you can make a detailed instructions.
best regards!
ke

POSCAR to input.xml by ke yangke yang, 08 Sep 2017 02:12
Jannick (guest) 06 Sep 2017 09:52
in discussion Forum / Support Questions » sh 1: bad substitution

I forgot to say that for me exciting still runs normally and performs all calculations correctly. It only reports this error directly when it starts.

by Jannick (guest), 06 Sep 2017 09:52
Jannick (guest) 06 Sep 2017 09:50
in discussion Forum / Support Questions » sh 1: bad substitution

Same error here on:
- gfortran, ubuntu 15, default shell bash
- gfortran, Linux Mint, default shell bash

by Jannick (guest), 06 Sep 2017 09:50
Hala (guest) 25 Aug 2017 16:59
in discussion Forum / Support Questions » element.xml

when I look for species.dat and species.input they appear to be empty
from where can I get them?
thanks

by Hala (guest), 25 Aug 2017 16:59

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)

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