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USPEX
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Surabhi Suresh
May 26
USPEX for heterostructures
Hi all, Is it possible to predict van der waal heterostructures using USPEX code? Thanks and regards
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USPEX for heterostructures
Hi all, Is it possible to predict van der waal heterostructures using USPEX code? Thanks and regards
May 26
Sunday Ogenyi
May 18
USPEX Download
Dear all, I registered at the USPEX website so I could download the package. After registration I did
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USPEX Download
Dear all, I registered at the USPEX website so I could download the package. After registration I did
May 18
Puneet Chandel
Apr 24
How to install and use USPEX?
Dear all I am facing problem in installing USPEX software on windows. I've downloaded the USPEX
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How to install and use USPEX?
Dear all I am facing problem in installing USPEX software on windows. I've downloaded the USPEX
Apr 24
ELIE ALBERT MOUJAESS
Apr 24
problem with " import spglib"
Dear all, I am running USPEX, but I am getting an error after the first structure is done: Command
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problem with " import spglib"
Dear all, I am running USPEX, but I am getting an error after the first structure is done: Command
Apr 24
zicheng zhao
2
Apr 13
How to run different VASP tasks in parallel on a supercomputer node at the same time while running a USPEX task?
Sorry, it is not 5, it should be 10. I want the 10 parallel VASP tasks submitted by USPEX to run
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How to run different VASP tasks in parallel on a supercomputer node at the same time while running a USPEX task?
Sorry, it is not 5, it should be 10. I want the 10 parallel VASP tasks submitted by USPEX to run
Apr 13
A V
2
Apr 11
USPEX 2022 error in GlobalOptimizer: KeyError: Crystal
The issue is resolved: The problem was in the input.uspex, that has changed between the USPEX
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USPEX 2022 error in GlobalOptimizer: KeyError: Crystal
The issue is resolved: The problem was in the input.uspex, that has changed between the USPEX
Apr 11
James Liu (QuantumMisaka)
Apr 10
Is there any easily accessed groups in China?
Hi, I'm using USPEX to run LAMMPS and CP2K for searching surface I know here is the discussion
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Is there any easily accessed groups in China?
Hi, I'm using USPEX to run LAMMPS and CP2K for searching surface I know here is the discussion
Apr 10
Tianyi Ma
Apr 6
Index exceeds matrix dimensions in polymer crystal prediction simulation
Dear Administrator, I am a PhD student studying polymer crystals at ICCAS. We have tried some
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Index exceeds matrix dimensions in polymer crystal prediction simulation
Dear Administrator, I am a PhD student studying polymer crystals at ICCAS. We have tried some
Apr 6
Vinod Solet
Apr 6
EX-13 of USPEX with ABINIT
Hii users, I want to run example 13 (EX13-3D_special_quasirandom_structure_TiCoO) with abinit input
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EX-13 of USPEX with ABINIT
Hii users, I want to run example 13 (EX13-3D_special_quasirandom_structure_TiCoO) with abinit input
Apr 6
Mauro Francesco Sgroi
Mar 21
Question on development roadmaps
Dear all, I am new to USPEX and I would like to have a clarification. Will the python version the
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Question on development roadmaps
Dear all, I am new to USPEX and I would like to have a clarification. Will the python version the
Mar 21
Abdullah UYSAL
Mar 20
Running Error USPEX 10.5
I just received the error below on running. Then reinstalled and done all the steps at the
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Running Error USPEX 10.5
I just received the error below on running. Then reinstalled and done all the steps at the
Mar 20
Shola Elijah Adeniji
,
Daniel Poletaev
2
Mar 16
Download link
You should register on the uspex-team.org to get an access to the latest versions of USPEX code. The
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Download link
You should register on the uspex-team.org to get an access to the latest versions of USPEX code. The
Mar 16
babak abrishamchian
,
Daniel Poletaev
2
Mar 16
does it a bug or is the problem with my calculation
You have a relatively small fraction of initial random symmetry structures. Possibly these structures
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does it a bug or is the problem with my calculation
You have a relatively small fraction of initial random symmetry structures. Possibly these structures
Mar 16
Mou “Arceus” Tao
,
Daniel Poletaev
2
Mar 16
ERROR WHILE PLOTING
Have you installed all necessary dependencies (python packages) pointed out in PREREQUISITES section
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ERROR WHILE PLOTING
Have you installed all necessary dependencies (python packages) pointed out in PREREQUISITES section
Mar 16
邓晓
,
Daniel Poletaev
2
Mar 16
How does USPEX perform multi-core parallel operations?
You should adjust numParallelCalcs parameter. On Wednesday, March 15, 2023 at 5:28:13 AM UTC+3 d1597.
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How does USPEX perform multi-core parallel operations?
You should adjust numParallelCalcs parameter. On Wednesday, March 15, 2023 at 5:28:13 AM UTC+3 d1597.
Mar 16
Ziqi Cui
,
Daniel Poletaev
2
Mar 16
Hi I have a question about the working principle of variable composition prediction of USPEX!
If the optType variable in your INPUT.txt is equal to 1, the stability is totally based on the
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Hi I have a question about the working principle of variable composition prediction of USPEX!
If the optType variable in your INPUT.txt is equal to 1, the stability is totally based on the
Mar 16
Vinod Solet
Mar 5
Regarding the ABINIT code
I am using USPEX code with Abinit software. I have installed USPEX successfully but I have not seen
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Regarding the ABINIT code
I am using USPEX code with Abinit software. I have installed USPEX successfully but I have not seen
Mar 5
Mlkeal Kerr
Feb 9
Failed relaxation in running EX02 with VASP
Dear All, I'm trying to run "EX02-3D_MgAl2O4_gulp" in the examples with VASP. I didn
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Failed relaxation in running EX02 with VASP
Dear All, I'm trying to run "EX02-3D_MgAl2O4_gulp" in the examples with VASP. I didn
Feb 9
kiha...@gmail.com
Feb 7
How to restart VCNEB?
Hi all.. I am using USPEX10.5 and trying to calculate phase transformation through VCNEB. My test
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How to restart VCNEB?
Hi all.. I am using USPEX10.5 and trying to calculate phase transformation through VCNEB. My test
Feb 7
团山通讯
Feb 5
How to define different kinds of carbon atoms when using USPEX2022.1 & GULP?
I am using USPEX2022.1 & GULP to predict the crystal structure of organic molecules. After
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How to define different kinds of carbon atoms when using USPEX2022.1 & GULP?
I am using USPEX2022.1 & GULP to predict the crystal structure of organic molecules. After
Feb 5
zh chen
Feb 2
Submit job
Dear Administrator: When I was running USPEX, I hoped to generate 30 individuals per generation, but
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Submit job
Dear Administrator: When I was running USPEX, I hoped to generate 30 individuals per generation, but
Feb 2
zh chen
Feb 2
Submit job
Dear Administrator: When I am running USPEX, I hope to generate 30 individuals per generation, but
unread,
Submit job
Dear Administrator: When I am running USPEX, I hope to generate 30 individuals per generation, but
Feb 2
Joonho Bang
Feb 2
About job submission for python version of USPEX (USPEX v.2022.1)
Dear all, I'm trying to run USPEX v.2022.1 in our cluster, which is managed by the torque (PBS)
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About job submission for python version of USPEX (USPEX v.2022.1)
Dear all, I'm trying to run USPEX v.2022.1 in our cluster, which is managed by the torque (PBS)
Feb 2
Manuel Pérez
Feb 2
MATLAB: nonExistentField for molecular crystal
Hi, I am trying to optimize a molecular crystal using the following input: * TYPE OF RUN AND SYSTEM *
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MATLAB: nonExistentField for molecular crystal
Hi, I am trying to optimize a molecular crystal using the following input: * TYPE OF RUN AND SYSTEM *
Feb 2
Anna Hirsch
, …
Manuel Pérez
3
Feb 2
EX13 example for Molecular crystal structure (EX11) generation
Hi, did you manage to solve the problem? Seems like I am having the same issue. For a molecular
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EX13 example for Molecular crystal structure (EX11) generation
Hi, did you manage to solve the problem? Seems like I am having the same issue. For a molecular
Feb 2
Sean Nations
Jan 27
Help running USPEX with Slurm Workload Manager
Hello Everyone, I'm attempting to run USPEX on our cluster. I installed USPEX_2022.0.1 using pip
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Help running USPEX with Slurm Workload Manager
Hello Everyone, I'm attempting to run USPEX on our cluster. I installed USPEX_2022.0.1 using pip
Jan 27
团山通讯
Jan 24
Could anyone provide an example about organic molecular crystal structure prediction?
Dear developers and users, I am now trying to set up a workflow to predict the crystal structure of
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Could anyone provide an example about organic molecular crystal structure prediction?
Dear developers and users, I am now trying to set up a workflow to predict the crystal structure of
Jan 24
团山通讯
,
Pavel Bushlanov
5
Jan 21
Some problems when using USPEX2022.1.1 & USPEX10.5
Dear Pavel, Thank you very much for your suggestion. You are right. I had missed the Tersoff
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Some problems when using USPEX2022.1.1 & USPEX10.5
Dear Pavel, Thank you very much for your suggestion. You are right. I had missed the Tersoff
Jan 21
Jian Xu
2
Jan 19
Pmpath
have solved On Thursday, January 19, 2023 at 6:09:58 PM UTC-5 Jian Xu wrote: Dear all, I am wondering
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Pmpath
have solved On Thursday, January 19, 2023 at 6:09:58 PM UTC-5 Jian Xu wrote: Dear all, I am wondering
Jan 19
Isabelle Braems
Jan 17
Fragments for nonmolecular crystal
Dear all, I was wondering if it was possible to use the fragment features for non-molecular crystal
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Fragments for nonmolecular crystal
Dear all, I was wondering if it was possible to use the fragment features for non-molecular crystal
Jan 17