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USPEX

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ali....@gmail.com

Jan 9

mattersim with external pressure

Hello, I was trying to run USPEX 2025 version and using the MatterSim calculator. It is not taking

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mattersim with external pressure

Hello, I was trying to run USPEX 2025 version and using the MatterSim calculator. It is not taking

Jan 9

Jan 6

Query regarding VCNEB implementation in USPEX–VASP

Hello everyone, I am testing VCNEB (Variable Cell NEB) calculations in USPEX 25 (Linux) with VASP,

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Query regarding VCNEB implementation in USPEX–VASP

Hello everyone, I am testing VCNEB (Variable Cell NEB) calculations in USPEX 25 (Linux) with VASP,

Jan 6

Kunwar Abhikeern, Manish Bisht2

12/31/25

Request for USPEX binary compatible with GLIBC 2.28 (Adastra HPC – France)

I was facing exactly the same issue. What I did was to create an Apptainer image using Ubuntu 24.04

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Request for USPEX binary compatible with GLIBC 2.28 (Adastra HPC – France)

I was facing exactly the same issue. What I did was to create an Apptainer image using Ubuntu 24.04

12/31/25

12/31/25

Running USPEX-25 on a cluster

The cluster that we have access to uses older version of glibc ie 2.28 due to which uspex-25 fails to

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Running USPEX-25 on a cluster

The cluster that we have access to uses older version of glibc ie 2.28 due to which uspex-25 fails to

12/31/25

Somnath Paitandi

12/26/25

Problem while using Seed technique in USPEX 25

Dear all, I am using USPEX-25 with MatterSim, but I am facing problem while using Seeds. It is not

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Problem while using Seed technique in USPEX 25

Dear all, I am using USPEX-25 with MatterSim, but I am facing problem while using Seeds. It is not

12/26/25

Yuriy Lunyakov, Jiawei Ge2

12/17/25

Error in running 19 example test

how to solve it? and I meet such the same mistakes. Do you know the reasons? 在2022年5月24日星期二 UTC+8 12:

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Error in running 19 example test

how to solve it? and I meet such the same mistakes. Do you know the reasons? 在2022年5月24日星期二 UTC+8 12:

12/17/25

Hashan93, … Jiawei Ge3

12/17/25

USPEX hangs when starting a new generation

how to solve it, and it always troubles me. 在2022年11月8日星期二 UTC+8 12:09:46<calvin...@gmail.com>

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USPEX hangs when starting a new generation

how to solve it, and it always troubles me. 在2022年11月8日星期二 UTC+8 12:09:46<calvin...@gmail.com>

12/17/25

12/17/25

encounter mistake on 200 calculationType to search OH adsorbation on RuO2 substrate

Dear USPEX Team: Recently, I am new to USPEX 10.5, and meet some mistakes. When I used 200

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encounter mistake on 200 calculationType to search OH adsorbation on RuO2 substrate

Dear USPEX Team: Recently, I am new to USPEX 10.5, and meet some mistakes. When I used 200

12/17/25

Дарья Андрюшко, Zafari Umar2

12/16/25

Не запускается программа

Подскажите пожалуйста, виндосвкая версия USPEX25 работаеть без васпа и галпа в ноутбуке? или

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Не запускается программа

Подскажите пожалуйста, виндосвкая версия USPEX25 работаеть без васпа и галпа в ноутбуке? или

12/16/25

H.Benaissa, Zafari Umar2

11/23/25

USPEX25 restart mode

Dear USPEX Team I hope this message finds you well. I have tried several times, but I was unable to

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USPEX25 restart mode

Dear USPEX Team I hope this message finds you well. I have tried several times, but I was unable to

11/23/25

11/21/25

Error using load, Unable to read mat file

Hello, I successfully installed USPEX 10.5 last year and was able to predict the structure of a

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Error using load, Unable to read mat file

Hello, I successfully installed USPEX 10.5 last year and was able to predict the structure of a

11/21/25

Federica Bravetti, … Mehdi Belbekouche8

11/19/25

Error using Seeds

Dear Users, I am having the same error in USPEX 10.5 with Quantum ESPRESSO, did anyone manage to

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Error using Seeds

Dear Users, I am having the same error in USPEX 10.5 with Quantum ESPRESSO, did anyone manage to

11/19/25

11/15/25

USPEX25: heredity_finalMP_var_py fails with IndexError

I'm doing a variable composition calculation for a ternary system using USPEX25. which runs

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USPEX25: heredity_finalMP_var_py fails with IndexError

I'm doing a variable composition calculation for a ternary system using USPEX25. which runs

11/15/25

Mehdi Belbekouche

11/14/25

USPEX output not updated (EX33)

Hello, I am using USPEXA 10.5 with Quantum Espresso to predict the structure of C (Exemple 33). USPEX

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USPEX output not updated (EX33)

Hello, I am using USPEXA 10.5 with Quantum Espresso to predict the structure of C (Exemple 33). USPEX

11/14/25

11/13/25

Regarding USPEX installation

Hello, I am not able to register and download the recent USPEX25 code. When I tried to register, it

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Regarding USPEX installation

Hello, I am not able to register and download the recent USPEX25 code. When I tried to register, it

11/13/25

10/26/25

USPEX is throwing an error: 'Subscript indices must either be real positive integers or logicals.

I'm running USPEX with VASP. Generation 1 finished without any problems (I had 40 structures),

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USPEX is throwing an error: 'Subscript indices must either be real positive integers or logicals.

I'm running USPEX with VASP. Generation 1 finished without any problems (I had 40 structures),

10/26/25

Kernel Godwin Enriquez

10/16/25

Restricting N Atoms Cluster Compositions in USPEX

Hello USPEX Users and Developers, I have been testing and working with USPEX for cluster calculations

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Restricting N Atoms Cluster Compositions in USPEX

Hello USPEX Users and Developers, I have been testing and working with USPEX for cluster calculations

10/16/25

10/12/25

Can USPEX limit the coordination number of atoms?

As the title suggests. For example, in silicates, the coordination number of Si is always tetrahedral

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Can USPEX limit the coordination number of atoms?

As the title suggests. For example, in silicates, the coordination number of Si is always tetrahedral

10/12/25

Roman Savinov, Hunter2

10/12/25

Output argument "X" (and maybe others) not assigned during call to "Get_XY".

Hello, two questions. Did you ever figure out what went wrong? Also, is it possible to actually do

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Output argument "X" (and maybe others) not assigned during call to "Get_XY".

Hello, two questions. Did you ever figure out what went wrong? Also, is it possible to actually do

10/12/25

alfonso di grazia, Kernel Godwin Enriquez2

10/7/25

Problem with installation

Hello, I am new to this but currently I am using Ubuntu v25.04. I installed USPEX v10.5 with working

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Problem with installation

Hello, I am new to this but currently I am using Ubuntu v25.04. I installed USPEX v10.5 with working

10/7/25

10/5/25

problem using USPEX with Siesta

Hello USPEX users and developers, I'm trying to connect USPEX with SIESTA as the ab initio code

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problem using USPEX with Siesta

Hello USPEX users and developers, I'm trying to connect USPEX with SIESTA as the ab initio code

10/5/25

Ameeya Bhusan Sahoo, Kernel Godwin Enriquez2

10/4/25

USPEX is not generating second generation after first.

Dear USPEX users and Developers, Hi Ameeya. Although I am doing EX33- QE, may I ask if you have

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USPEX is not generating second generation after first.

Dear USPEX users and Developers, Hi Ameeya. Although I am doing EX33- QE, may I ask if you have

10/4/25

ansh...@gmail.com, … Kernel Godwin Enriquez4

10/2/25

USPEX stops calculations without any error

Hello everyone, Was this problem resolved? I am also encountering same issue. Thank you.

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USPEX stops calculations without any error

Hello everyone, Was this problem resolved? I am also encountering same issue. Thank you.

10/2/25

Ashish Sharma, … tebra ali12

10/1/25

NOT ABLE TO REGISTER

Dear Team I have registered on the USPEX website. However I encountered the problem that after

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NOT ABLE TO REGISTER

Dear Team I have registered on the USPEX website. However I encountered the problem that after

10/1/25

9/22/25

local job submisstion confusion

I type "USPEX -r", and the app submit two job where I set in INPUT.txt. But After the two

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local job submisstion confusion

I type "USPEX -r", and the app submit two job where I set in INPUT.txt. But After the two

9/22/25

Giovani Rech, Huang Minlian2

9/18/25

Does IonDistances apply to optimized structures?

I also encountered the same problem. Could you please tell me if it has been solved? On Thursday,

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Does IonDistances apply to optimized structures?

I also encountered the same problem. Could you please tell me if it has been solved? On Thursday,

9/18/25

罗霄, Huang Minlian2

9/18/25

Subscript indices must either be real positive integers or logicals

I also encountered the same problem. Could you please tell me if it has been solved? On Friday,

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Subscript indices must either be real positive integers or logicals

I also encountered the same problem. Could you please tell me if it has been solved? On Friday,

9/18/25

团山通讯, Huang Minlian2

9/18/25

Could anyone provide an example about organic molecular crystal structure prediction?

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Could anyone provide an example about organic molecular crystal structure prediction?

9/18/25

Anna Hirsch, … Huang Minlian4

9/18/25

EX13 example for Molecular crystal structure (EX11) generation

I also encountered the same problem. Could you please tell me if it has been solved? On Thursday,

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EX13 example for Molecular crystal structure (EX11) generation

I also encountered the same problem. Could you please tell me if it has been solved? On Thursday,

9/18/25

Yike Huang, … Huang Minlian5

9/18/25

How to use USPEX together with cp2k properly?

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How to use USPEX together with cp2k properly?

9/18/25

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