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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
Ashish Sharma
, …
Bill Clintone
6
May 4
NOT ABLE TO REGISTER
Same problem. Has anyone solved this? On Thursday, April 17, 2025 at 5:31:20 AM UTC+3 amand...@gmail.
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NOT ABLE TO REGISTER
Same problem. Has anyone solved this? On Thursday, April 17, 2025 at 5:31:20 AM UTC+3 amand...@gmail.
May 4
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
Олег Баранов
,
Mohamed Issam ZIANE
2
Mar 6
Problem running INPUT files
Hi. Try to modify the input file of the EX13 examlpe, instead of generating this input file again. Le
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Problem running INPUT files
Hi. Try to modify the input file of the EX13 examlpe, instead of generating this input file again. Le
Mar 6
נדב מואב
Feb 28
EX-13 SQS within USPEX - Seed Species Counts Overriding Main Input Composition - Composition Control Issue
Hi everyone, I'm working on the EX-13 exercise using the Special Quasirandom Structures (SQS)
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EX-13 SQS within USPEX - Seed Species Counts Overriding Main Input Composition - Composition Control Issue
Hi everyone, I'm working on the EX-13 exercise using the Special Quasirandom Structures (SQS)
Feb 28
PRINCE KUMAR
,
Jun Kong
2
Feb 26
Problem in running a EX04 with lammpse
I have the same problem, so how to fix it On Monday, 21 January 2019 at 17:17:58 UTC+8 PRINCE KUMAR
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Problem in running a EX04 with lammpse
I have the same problem, so how to fix it On Monday, 21 January 2019 at 17:17:58 UTC+8 PRINCE KUMAR
Feb 26
Mohamed Issam ZIANE
Feb 25
How can I determine the conventional space group f a stable primitive phase predicted by USPEX+Quantum Espresso ??
The calculation under USPEX was successfully completed without errors for predicting the most stable
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How can I determine the conventional space group f a stable primitive phase predicted by USPEX+Quantum Espresso ??
The calculation under USPEX was successfully completed without errors for predicting the most stable
Feb 25
홍성은
,
Ali Chahine
3
Feb 24
Regarding the structure optimization problem of Li3AlS3
Hello, I just checked my email now. I am reaching out because I have a few additional questions. I am
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Regarding the structure optimization problem of Li3AlS3
Hello, I just checked my email now. I am reaching out because I have a few additional questions. I am
Feb 24
Михаил Вережак
,
홍성은
2
Jan 31
Errors in example 4
I am experiencing the same issue. Did you manage to resolve the problem? 2020년 8월 8일 토요일 오전 5시 54분 3초
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Errors in example 4
I am experiencing the same issue. Did you manage to resolve the problem? 2020년 8월 8일 토요일 오전 5시 54분 3초
Jan 31
Mehmet Dogan
, …
sourav guha
7
Jan 28
Activation energy increases at each step of VCNEB calculation
Hello, Did you manage to resolve the issue with high energy barrier? My calculations shows a
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Activation energy increases at each step of VCNEB calculation
Hello, Did you manage to resolve the issue with high energy barrier? My calculations shows a
Jan 28
sourav guha
Jan 28
VCNEB energy increases suddenly after about 60 steps
Hello, I have used pmpaths.py to generate the trajectory between my endpoints, however, the enrgy
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VCNEB energy increases suddenly after about 60 steps
Hello, I have used pmpaths.py to generate the trajectory between my endpoints, however, the enrgy
Jan 28
kiha...@gmail.com
, …
sourav guha
3
Jan 27
How to restart VCNEB?
Hello, Did you find the right tags to include to restart a VCNEB calculation? Thanks On Monday, June
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How to restart VCNEB?
Hello, Did you find the right tags to include to restart a VCNEB calculation? Thanks On Monday, June
Jan 27
Sayaka
11/20/24
Installation for M2 Mac
I am trying to install USPEX in M2 Mac. But currently, it seems that USPEX is available only for
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Installation for M2 Mac
I am trying to install USPEX in M2 Mac. But currently, it seems that USPEX is available only for
11/20/24
Ali Chahine (ALI CHAHINE)
10/24/24
310 calculations
i'm using USPEX TO predict structures starting from a molecule. it runs the crystal predicition
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310 calculations
i'm using USPEX TO predict structures starting from a molecule. it runs the crystal predicition
10/24/24
Ashley Sutton
9/25/24
USPEX & Metal-organic framework (MOF) crystal structure prediction?
Hi, I am looking into in USPEX for Metal-organic framework (MOF) crystal structure prediction. Is
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USPEX & Metal-organic framework (MOF) crystal structure prediction?
Hi, I am looking into in USPEX for Metal-organic framework (MOF) crystal structure prediction. Is
9/25/24
sohanlal dewasi
9/24/24
regarding ex 33 slow calcualtion
so i have run the example 33 in uspex 10.5 with cluster 1 and it ran into issues with listed error /
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regarding ex 33 slow calcualtion
so i have run the example 33 in uspex 10.5 with cluster 1 and it ran into issues with listed error /
9/24/24
Xavier Bidault
, …
zujia lu
13
9/19/24
USPEX 10.5: issue with @INCLUDE 'subsys.uspex' in CP2K
Yes, I have also encountered a similar problem, but my situation is even stranger. When I failed to
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USPEX 10.5: issue with @INCLUDE 'subsys.uspex' in CP2K
Yes, I have also encountered a similar problem, but my situation is even stranger. When I failed to
9/19/24
Suraj
9/12/24
Solution to "ModuleNotFoundError: No module named 'randomTopology''" in USPEX_v10.5
Hello, While running USPEX_v10.5, I encountered the following error: ModuleNotFoundError: No module
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Solution to "ModuleNotFoundError: No module named 'randomTopology''" in USPEX_v10.5
Hello, While running USPEX_v10.5, I encountered the following error: ModuleNotFoundError: No module
9/12/24
Александр Земляков
9/7/24
Deleted videotutorials
Hello, videotutorials on the USPEX website in the USPEX Documentation section are unavailable because
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Deleted videotutorials
Hello, videotutorials on the USPEX website in the USPEX Documentation section are unavailable because
9/7/24