USPEX

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May 24

Error in running 19 example test

Dear USPEX users. I have an error in running 19 example for USPEX v. 10.5: After calculating 37

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Error in running 19 example test

Dear USPEX users. I have an error in running 19 example for USPEX v. 10.5: After calculating 37

May 24

May 16

Problem in POSCAR2CIF

I am getting problem in converting the POSCAR file to CIF. Uploading the POSCAR file cif box is

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Problem in POSCAR2CIF

I am getting problem in converting the POSCAR file to CIF. Uploading the POSCAR file cif box is

May 16

Shovan Das, … Isabelle Braems3

May 12

Problem in USPEX Online Utilities

Dear all, +1 for me !! Zmatrix and Poscar2Cif Converter that used to work have been giving blank

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Problem in USPEX Online Utilities

Dear all, +1 for me !! Zmatrix and Poscar2Cif Converter that used to work have been giving blank

May 12

Apr 23

Unable to register on the uspex website

Dear all, I want to download the document and I need register an account. But when I Complete all

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Unable to register on the uspex website

Dear all, I want to download the document and I need register an account. But when I Complete all

Apr 23

Apr 7

USPEX_2021.0.1 VASP examples with reference

Dear all, I was wondering if there are any examples including reference results for the python

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USPEX_2021.0.1 VASP examples with reference

Dear all, I was wondering if there are any examples including reference results for the python

Apr 7

Apr 6

Problem with USPEX BROWSERS

Dear USPEX users, I used the link on the website trying to download the USPEX packages but no matter

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Problem with USPEX BROWSERS

Dear USPEX users, I used the link on the website trying to download the USPEX packages but no matter

Apr 6

عطیه موافق قدیرلی, … João Felipe Queiroz Rodrigues3

Mar 28

uspex error-Ex. 33

Hi, When I started using USPEX I also had a lot of troubles running this example. I will give some

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uspex error-Ex. 33

Hi, When I started using USPEX I also had a lot of troubles running this example. I will give some

Mar 28

Mar 24

USPEX Website Down

Hello everyone, I have been trying to access the USPEX website for the last couple of days, but it

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USPEX Website Down

Hello everyone, I have been trying to access the USPEX website for the last couple of days, but it

Mar 24

Mar 21

Problem in running USPEX version 10.5

I installed the latest USPEX version 10.5 but it gives an error as follows "/USPEX: error while

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Problem in running USPEX version 10.5

I installed the latest USPEX version 10.5 but it gives an error as follows "/USPEX: error while

Mar 21

pooja sonkar, Abdullah Maruf3

Mar 14

Can I use the above-mentioned tag in the python version of USPEX? On Sunday, March 13, 2022 at 7:58:

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Can I use the above-mentioned tag in the python version of USPEX? On Sunday, March 13, 2022 at 7:58:

Mar 14

Najwa Harrati, Abdullah Maruf3

Mar 9

heterostructure calculation

thank you for your return, I completely agree with you, and your suggestion Regards, Najwa Le

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heterostructure calculation

thank you for your return, I completely agree with you, and your suggestion Regards, Najwa Le

Mar 9

Mar 6

Submit VASP task Individual using Slurm

Dear USPEX: I'm trying to use USPEX. When I tried example7 using VASP code, it started with first

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Submit VASP task Individual using Slurm

Dear USPEX: I'm trying to use USPEX. When I tried example7 using VASP code, it started with first

Mar 6

Mar 2

ERROR-OUTCAR-GenX-IndX (USPEX+VASP) " Calcul 300"

Dear USPEX support team, I always try to launch a calculation in fixed composition, with

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ERROR-OUTCAR-GenX-IndX (USPEX+VASP) " Calcul 300"

Dear USPEX support team, I always try to launch a calculation in fixed composition, with

Mar 2

Feb 21

Restarting old USPEX calculation with new version

Dear USPEX users, I was wondering if anyone knows if it is possible to continue a USPEX v10.4 run

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Restarting old USPEX calculation with new version

Dear USPEX users, I was wondering if anyone knows if it is possible to continue a USPEX v10.4 run

Feb 21

Feb 18

USPEX hangs when starting a new generation

Hi All, New user here. I am having a problem where USPEX 'hangs up' while in the middle of

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USPEX hangs when starting a new generation

Hi All, New user here. I am having a problem where USPEX 'hangs up' while in the middle of

Feb 18

Feb 16

USPEX job submission setup

Hi, I was wondering if anyone has used USPEX in the Jean Zay Supercomputer. If so, could you please

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USPEX job submission setup

Hi, I was wondering if anyone has used USPEX in the Jean Zay Supercomputer. If so, could you please

Feb 16

Changho Hong, … Ankur Gupta3

Feb 16

Inquiry about lammps box/relax option

I am facing the same problem. I would also like to use the "aniso" option to perform

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Inquiry about lammps box/relax option

I am facing the same problem. I would also like to use the "aniso" option to perform

Feb 16

Feb 16

Defining Number of Molecules in the Asymmetric Unit for Organic Molecule Crystal Structure Prediction

Hello everyone, I am trying to set up a workflow to predict the crystal structure of organic

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Defining Number of Molecules in the Asymmetric Unit for Organic Molecule Crystal Structure Prediction

Hello everyone, I am trying to set up a workflow to predict the crystal structure of organic

Feb 16

Johannes Meusburger2

Feb 14

USPEX and Quantum ESPRESSO; calculation stuck after one generation

Good evening all, Unfortunately I still haven't managed to resolve this problem. Any advice on

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USPEX and Quantum ESPRESSO; calculation stuck after one generation

Good evening all, Unfortunately I still haven't managed to resolve this problem. Any advice on

Feb 14

Feb 14

VASP && USPEX with local submission

Hi, Dear USPEX support team, I got an error running EX 01, no output information was produced at the

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VASP && USPEX with local submission

Hi, Dear USPEX support team, I got an error running EX 01, no output information was produced at the

Feb 14

Keshav Singh, Dmitry Volkov2

Feb 11

Error in running quantum expresso

Dear Keshav! I looked into your input.uspex. You missed ':' after 'blocks' in line 9,

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Error in running quantum expresso

Dear Keshav! I looked into your input.uspex. You missed ':' after 'blocks' in line 9,

Feb 11

Simone Di Cataldo

Feb 10

VCNEB calculation with Quantum Espresso under pressure uses energy instead of enthalpy

Dear developers, I am using USPEX v 10.5.0 and running VCNEB calculations using Quantum Espresso (at

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VCNEB calculation with Quantum Espresso under pressure uses energy instead of enthalpy

Dear developers, I am using USPEX v 10.5.0 and running VCNEB calculations using Quantum Espresso (at

Feb 10

Andrij Vasylenko

Feb 8

Parallel calculations with USPEX.py

Hi, I'm trying to run USPEX.py on a cluster. I suppose it runs in a local mode, where I submit a

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Parallel calculations with USPEX.py

Hi, I'm trying to run USPEX.py on a cluster. I suppose it runs in a local mode, where I submit a

Feb 8

Abdullah Maruf, Dmitry Volkov3

Feb 8

SLURM Script for Submitting Jobs?

Good day, From the error message, I suspect that USPEX is not in the visibility of your working

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SLURM Script for Submitting Jobs?

Good day, From the error message, I suspect that USPEX is not in the visibility of your working

Feb 8

Abdullah Maruf, Dmitry Volkov2

Jan 31

USPEX and Quantum Espresso

Dear User, Thank you for trying USPEX! Currently, examples for QE available for older versions of

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USPEX and Quantum Espresso

Dear User, Thank you for trying USPEX! Currently, examples for QE available for older versions of

Jan 31

Najwa Harrati, Phani Ravi Teja Nunna2

Jan 30

USPEX and VASP ( OUTPUT.TXT )

Hello USPEX Developers, Even I too have the exact same error. I'm running USPEX 10.5.2 and VASP

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USPEX and VASP ( OUTPUT.TXT )

Hello USPEX Developers, Even I too have the exact same error. I'm running USPEX 10.5.2 and VASP

Jan 30

Jan 1

Script submitJob_local.py not working

Dear USPEX Friends: I am trying to run EX 33 (quantum espresso) in USPEX 10.5 with whichCluster=1,

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Script submitJob_local.py not working

Dear USPEX Friends: I am trying to run EX 33 (quantum espresso) in USPEX 10.5 with whichCluster=1,

Jan 1

Jan 1

Always show -> Not finished yet in log file

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Always show -> Not finished yet in log file

Jan 1

Praveenkumar Hiremath

12/31/21

MLIP: Question regarding energy in .cfg files (MTP fitting datafiles)

Hello everyone, I want to first apologize for posting a question related to MLIP, in this USPEX group

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MLIP: Question regarding energy in .cfg files (MTP fitting datafiles)

Hello everyone, I want to first apologize for posting a question related to MLIP, in this USPEX group

12/31/21

Лина Чубарова, Carlo Nervi2

12/20/21

Проблема с выходными файлами

Dear panda3, as far as I understood, BESTIndividuals is created only after the first generation is

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Проблема с выходными файлами

Dear panda3, as far as I understood, BESTIndividuals is created only after the first generation is

12/20/21

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