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USPEX

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Oct 26

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),

Oct 26

Kernel Godwin Enriquez

Oct 16

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

Oct 16

Oct 12

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

Oct 12

Roman Savinov, Hunter2

Oct 12

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

Oct 12

alfonso di grazia, Kernel Godwin Enriquez2

Oct 7

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

Oct 7

Oct 5

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

Oct 5

Ameeya Bhusan Sahoo, Kernel Godwin Enriquez2

Oct 4

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

Oct 4

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

Oct 2

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.

Oct 2

Ashish Sharma, … tebra ali12

Oct 1

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

Oct 1

Sep 22

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

Sep 22

Giovani Rech, Huang Minlian2

Sep 18

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,

Sep 18

罗霄, Huang Minlian2

Sep 18

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,

Sep 18

团山通讯, Huang Minlian2

Sep 18

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?

Sep 18

Anna Hirsch, … Huang Minlian4

Sep 18

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,

Sep 18

Yike Huang, … Huang Minlian5

Sep 18

How to use USPEX together with cp2k properly?

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How to use USPEX together with cp2k properly?

Sep 18

Peter Winey, Huang Minlian2

Sep 18

molecular crystals: structures generated have overlap between molecules, a bug?

Is...solved? On Sunday, June 11, 2023 at 6:01:29 AM UTC+8 Peter Winey wrote: I just tested the latest

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molecular crystals: structures generated have overlap between molecules, a bug?

Is...solved? On Sunday, June 11, 2023 at 6:01:29 AM UTC+8 Peter Winey wrote: I just tested the latest

Sep 18

Tianyi Ma, Huang Minlian2

Sep 18

Index exceeds matrix dimensions in polymer crystal prediction simulation

Is...solved? On Friday, April 7, 2023 at 10:01:31 AM UTC+8 martinmo...@gmail.com wrote: Dear

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Index exceeds matrix dimensions in polymer crystal prediction simulation

Is...solved? On Friday, April 7, 2023 at 10:01:31 AM UTC+8 martinmo...@gmail.com wrote: Dear

Sep 18

Sep 13

Questions on surface prediction

Never mind, my problem has been solved. Here is my solution: First, define the elements in the

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Questions on surface prediction

Never mind, my problem has been solved. Here is my solution: First, define the elements in the

Sep 13

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

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

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

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

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, Suraj2

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

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

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

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 Bouaita2

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

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

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