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USPEX
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Wennie Xi
4:57 AM
Questions on surface prediction
Dear all: Recently I've been trying to conduct a surface prediction on a system containing 3
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Questions on surface prediction
Dear all: Recently I've been trying to conduct a surface prediction on a system containing 3
4:57 AM
alfonso di grazia
Aug 31
Problem with installation
Hello, i'm having lots of trouble installing USPEX. I'm on the latest ubuntu version (25.04)
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Problem with installation
Hello, i'm having lots of trouble installing USPEX. I'm on the latest ubuntu version (25.04)
Aug 31
Heiko Zhang
Aug 12
does uspex support GPU
because I found working on cpu takes a long time, I wonder if anyone trys the calculation on CPU.
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does uspex support GPU
because I found working on cpu takes a long time, I wonder if anyone trys the calculation on CPU.
Aug 12
Nikita Matsokin
Aug 4
Problem with VASP calculation within USPEX routine
Dear Administration, I have an important question about working with the USPEX program (10.5 MATLAB
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Problem with VASP calculation within USPEX routine
Dear Administration, I have an important question about working with the USPEX program (10.5 MATLAB
Aug 4
Heiko Zhang
2
Jul 30
How could I fix this issue
ok, i fixit with "0 : fracTopRand". Maybe not compatible with python 3.8.16. On Wednesday,
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How could I fix this issue
ok, i fixit with "0 : fracTopRand". Maybe not compatible with python 3.8.16. On Wednesday,
Jul 30
Ashish Sharma
, …
Daniil Poletaev
11
Jul 28
NOT ABLE TO REGISTER
Dear all, If you did not receive the registration emails, even with a mail.ru mailbox, could you
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NOT ABLE TO REGISTER
Dear all, If you did not receive the registration emails, even with a mail.ru mailbox, could you
Jul 28
Heiko Zhang
Jul 26
I spent one dollar buying one finally
After wasting 2 days for downloading, I gave up. And Spent 1 dollar buying one. I do not know why it
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I spent one dollar buying one finally
After wasting 2 days for downloading, I gave up. And Spent 1 dollar buying one. I do not know why it
Jul 26
Roman Lucrezi
Jul 24
Problems with structure generation, heredity, and wrong k-grid generation
Hey everybody! I am currently running USPEX for fixed composition searches in CsPH8 at 50GPa and I
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Problems with structure generation, heredity, and wrong k-grid generation
Hey everybody! I am currently running USPEX for fixed composition searches in CsPH8 at 50GPa and I
Jul 24
张飞翔
Jul 24
Issues related to VCNEB calculations using USPEX.
Dear USPEX team, Hello, I have encountered some issues while using USPEX for VCNEB calculations and
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Issues related to VCNEB calculations using USPEX.
Dear USPEX team, Hello, I have encountered some issues while using USPEX for VCNEB calculations and
Jul 24
Natalia Koval
,
Suraj
2
Jul 17
Cannot define correct structure for iron (Fe) with USPEX
Did any one find the solution? I am getting similiar error when I try to run EX-17 (Maximize the
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Cannot define correct structure for iron (Fe) with USPEX
Did any one find the solution? I am getting similiar error when I try to run EX-17 (Maximize the
Jul 17
罗东宝
Jul 6
uspex+cp2k: warning: file 'lattice.stress_tensor' not found.
I am attempting to explore 3D solid materials using USPEX coupled with CP2K. During execution, the
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uspex+cp2k: warning: file 'lattice.stress_tensor' not found.
I am attempting to explore 3D solid materials using USPEX coupled with CP2K. During execution, the
Jul 6
tebra ali
Jul 3
?How can to get the link to download USPEX softwar
I registered in the USPEX site I thought I would receive an email containing a link to download the
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?How can to get the link to download USPEX softwar
I registered in the USPEX site I thought I would receive an email containing a link to download the
Jul 3
Tahir Wahab
Jul 1
USPEX + VASP: All Jobs Running on One Node Despite Multiple Nodes Allocated
Dear all, I am using USPEX_2023.0.2 with VASP_6.5.0 with a SLURM job asking for 4 nodes. During the
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USPEX + VASP: All Jobs Running on One Node Despite Multiple Nodes Allocated
Dear all, I am using USPEX_2023.0.2 with VASP_6.5.0 with a SLURM job asking for 4 nodes. During the
Jul 1
Ali Chahine (ALI CHAHINE)
,
Soundes Bouaita
2
Jun 20
310 calculations
hi, I faced the same issue, did you fixe it? On Thursday, October 24, 2024 at 1:24:01 PM UTC+1
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310 calculations
hi, I faced the same issue, did you fixe it? On Thursday, October 24, 2024 at 1:24:01 PM UTC+1
Jun 20
Peter Winey
Jun 18
pareto optimization for calculations on molecular crystals
Dear USPEX developers, I am a user of USPEX v10.5. It supports pareto optimization (multi objective
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pareto optimization for calculations on molecular crystals
Dear USPEX developers, I am a user of USPEX v10.5. It supports pareto optimization (multi objective
Jun 18
Tsukazaki
Jun 18
VCNEB calculation stopped without errors
Dear USPEX Team, I have recently started using USPEX and am encountering an issue that I hope you can
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VCNEB calculation stopped without errors
Dear USPEX Team, I have recently started using USPEX and am encountering an issue that I hope you can
Jun 18
Xavier Bidault
, …
Ilja Cervjakov
14
Jun 17
USPEX 10.5: issue with @INCLUDE 'subsys.uspex' in CP2K
Hello, Sorry what i write this, I don't understand how use Google groups. We would like to
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USPEX 10.5: issue with @INCLUDE 'subsys.uspex' in CP2K
Hello, Sorry what i write this, I don't understand how use Google groups. We would like to
Jun 17
ansh...@gmail.com
Jun 12
Structure symmetry (Indiiduals and online-utility: Multifingerprint)
Dear USPEX Team, I have a question regarding the symmetry of the structure as reported in the '
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Structure symmetry (Indiiduals and online-utility: Multifingerprint)
Dear USPEX Team, I have a question regarding the symmetry of the structure as reported in the '
Jun 12
Awee Sayyed
,
Daniil Poletaev
2
Jun 11
Regarding the download of Uspex.
Which e-mail did you use for registration? On Tuesday, May 20, 2025 at 3:30:58 PM UTC+3 awees...@
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Regarding the download of Uspex.
Which e-mail did you use for registration? On Tuesday, May 20, 2025 at 3:30:58 PM UTC+3 awees...@
Jun 11
Vladimir Timoshevskii
2
Jun 10
VC-NEB incorrectly transforms first/last images ...
Hi colleagues, Any ideas how to solve this problem? Thanks! Vladimir. On Sunday, June 8, 2025 at 9:46
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VC-NEB incorrectly transforms first/last images ...
Hi colleagues, Any ideas how to solve this problem? Thanks! Vladimir. On Sunday, June 8, 2025 at 9:46
Jun 10
zhen liu
Jun 5
Is T-USPEX algorithm available in python version of uspex 2024.0?
Hi, I'm interested in the finite temperature structure search method named T-USPEX talked in this
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Is T-USPEX algorithm available in python version of uspex 2024.0?
Hi, I'm interested in the finite temperature structure search method named T-USPEX talked in this
Jun 5
Xiang
May 21
Bug with CO2 structure
Here is an .xyz file of CO2: ====================== 3 CO2 C 0.000 0.000 0.000 O 0.000 0.000 1.180 O
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Bug with CO2 structure
Here is an .xyz file of CO2: ====================== 3 CO2 C 0.000 0.000 0.000 O 0.000 0.000 1.180 O
May 21
Artur D
, …
cz null
5
May 18
problem with running USPEX
actually this fix is useless the uspex contains binary python libraries which only provide py36-py39
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problem with running USPEX
actually this fix is useless the uspex contains binary python libraries which only provide py36-py39
May 18
王宏伟
May 17
How to apply constrained VC-NEB approach in new version USPEX
Dear USPEX Developers, I would like to perform a simulation of crystal phase transitions using the
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How to apply constrained VC-NEB approach in new version USPEX
Dear USPEX Developers, I would like to perform a simulation of crystal phase transitions using the
May 17
Federica Bravetti
, …
Hayk Zakaryan
7
May 10
Error using Seeds
Dear Users, Did the problem solved already? I see the same now for 10.5 version. Sincerely, Hayk On
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Error using Seeds
Dear Users, Did the problem solved already? I see the same now for 10.5 version. Sincerely, Hayk On
May 10
forough rezaie
,
Shubham Agarwal
8
May 9
about installing USPEX-2022.1.0
Hi, I am not sure about this: Create an env: "python3.10 -m venv uspex_env" I installed the
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about installing USPEX-2022.1.0
Hi, I am not sure about this: Create an env: "python3.10 -m venv uspex_env" I installed the
May 9
Bill Clintone
Apr 12
Problem logging in to my account
Hello, I am trying to login to my USPEX account but it says wrong password, yet I have used the
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Problem logging in to my account
Hello, I am trying to login to my USPEX account but it says wrong password, yet I have used the
Apr 12
Shubham Agarwal
Apr 7
Regarding the REFERENCE Directory
Hello USPEX Forum. I've prepared the INPUT.txt file and executed the command "USPEX -g"
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Regarding the REFERENCE Directory
Hello USPEX Forum. I've prepared the INPUT.txt file and executed the command "USPEX -g"
Apr 7
Nursultan Sagatov
Apr 7
VCNEB problem in USPEX 10.5
Dear Team, When trying to run VCNEB calculation the following error occurs: *************************
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VCNEB problem in USPEX 10.5
Dear Team, When trying to run VCNEB calculation the following error occurs: *************************
Apr 7
Hunter
,
Daniil Poletaev
2
Mar 10
Registration
The registration problem is fixed now. Please, check it! суббота, 8 марта 2025 г. в 11:23:19 UTC+3,
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Registration
The registration problem is fixed now. Please, check it! суббота, 8 марта 2025 г. в 11:23:19 UTC+3,
Mar 10