USPEX

1–30 of 935

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Andreas Mavrandonakis, … Kacper Drużbicki3

Oct 16

interface with USPEX with other codes (e.g xTB)

Dea Adreas, CP2K has a GFN1-xTB implementation (starting from v. 7.1). Perhaps, using CP2K+USPEX

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interface with USPEX with other codes (e.g xTB)

Dea Adreas, CP2K has a GFN1-xTB implementation (starting from v. 7.1). Perhaps, using CP2K+USPEX

Oct 16

Prakash Gupta, Andreas Mavrandonakis2

Oct 14

Try running as: bash install.sh On Tuesday, October 12, 2021 at 11:38:21 AM UTC+2 pcgupta...@gmail.

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Try running as: bash install.sh On Tuesday, October 12, 2021 at 11:38:21 AM UTC+2 pcgupta...@gmail.

Oct 14

Xavier Bidault, Zahed11

Oct 13

USPEX 10.5: issue with @INCLUDE 'subsys.uspex' in CP2K

I quote myself (message from Sep. 17): However I can see one difference between whichCluster = 1 or 0

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USPEX 10.5: issue with @INCLUDE 'subsys.uspex' in CP2K

I quote myself (message from Sep. 17): However I can see one difference between whichCluster = 1 or 0

Oct 13

xiaodong zhao, Prakash Gupta2

Oct 12

no output data when running EX01

same here On Friday, April 9, 2021 at 5:52:16 AM UTC+5:45 jimz...@gmail.com wrote: Hello, Dear USPEX

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no output data when running EX01

same here On Friday, April 9, 2021 at 5:52:16 AM UTC+5:45 jimz...@gmail.com wrote: Hello, Dear USPEX

Oct 12

Sep 30

Error when testing example 13

hope USPEX can be compatible with dftb+ version 21 soon. Because a function that I need is only

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Error when testing example 13

hope USPEX can be compatible with dftb+ version 21 soon. Because a function that I need is only

Sep 30

Sep 24

ABINIT ab initio code

What would be the format of input files which are placed in specific folder in case of ABINIT. For ex

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ABINIT ab initio code

What would be the format of input files which are placed in specific folder in case of ABINIT. For ex

Sep 24

Sep 23

Can USPEX do global optimization for adsorption of some atoms onto a fixed slab surface?

Dear experts, I know USPEX is very efficient for crystal structure prediction, I am wondering if

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Can USPEX do global optimization for adsorption of some atoms onto a fixed slab surface?

Dear experts, I know USPEX is very efficient for crystal structure prediction, I am wondering if

Sep 23

Sep 18

related to abinitio code

hello, In VASP and QE code (mainly), for structure relaxation we have taken at least 3 to 4 input

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related to abinitio code

hello, In VASP and QE code (mainly), for structure relaxation we have taken at least 3 to 4 input

Sep 18

Hang LYU, Telghemti Bachir2

Sep 15

Question about conducting Transition Path Sampling using USPEX

i have th same problem in conducting example 26 and i can not understood why there is no a script

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Question about conducting Transition Path Sampling using USPEX

i have th same problem in conducting example 26 and i can not understood why there is no a script

Sep 15

pooja sonkar, Zahed4

Sep 11

Error when using ab inition code

It is enough to load it, in your job script, in "submitJob_local.py". On Saturday,

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Error when using ab inition code

It is enough to load it, in your job script, in "submitJob_local.py". On Saturday,

Sep 11

Jeya Vimalan, Zahed2

Sep 10

Issue initiating.

Your INPUT.txt has a problem. It seems that number of steps (abinitioCode) and number of provided k-

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Issue initiating.

Your INPUT.txt has a problem. It seems that number of steps (abinitioCode) and number of provided k-

Sep 10

Keshav Singh, Zahed3

Sep 2

cannot run example 4 in USPEX 10.5

thank you Zahed sir for your reply. I now understand the problem. I will follow the steps you suggest

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cannot run example 4 in USPEX 10.5

thank you Zahed sir for your reply. I now understand the problem. I will follow the steps you suggest

Sep 2

Aamir Shafique, Zahed2

Sep 1

KeyError: 'USPEXPATH'

Dear Aamir, You did not install USPEX correctly - or you just didn't define the paths in your .

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KeyError: 'USPEXPATH'

Dear Aamir, You did not install USPEX correctly - or you just didn't define the paths in your .

Sep 1

Federica Bravetti, … Zahed6

Sep 1

Error using Seeds

Dear Carlo, All, Please send me an example of your USPEX calculation inputs - the following files and

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Error using Seeds

Dear Carlo, All, Please send me an example of your USPEX calculation inputs - the following files and

Sep 1

Seyed Vahid Hosseini, Zahed2

Sep 1

QE Error with EXE33

Dear Vahid, When whichCluster is 0, it means you are calculating on your machine. Thus there is no

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QE Error with EXE33

Dear Vahid, When whichCluster is 0, it means you are calculating on your machine. Thus there is no

Sep 1

Debabrata Samanta, Zahed2

Sep 1

Regarding USPEX

It clearly says what is the problem. Please remove "still_running" file and run USPEX. if

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Regarding USPEX

It clearly says what is the problem. Please remove "still_running" file and run USPEX. if

Sep 1

张琳爽, Zahed2

Sep 1

I can not start up he USPEX

Which version of python and which version of USPEX are you using? Now, USPEX works with python 3.x,

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I can not start up he USPEX

Which version of python and which version of USPEX are you using? Now, USPEX works with python 3.x,

Sep 1

Aug 24

Changing /tmp directory for install

Hello, I don't see a way to change the default tmp directory for the install. I tried setting

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Changing /tmp directory for install

Hello, I don't see a way to change the default tmp directory for the install. I tried setting

Aug 24

STEVEN BAKSA, Dmitry Volkov3

Aug 19

No module named 'spglib' in EX33

Hello, Thanks for the feedback! I wanted to follow up about the USPEX working folder as it relates to

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No module named 'spglib' in EX33

Hello, Thanks for the feedback! I wanted to follow up about the USPEX working folder as it relates to

Aug 19

Aug 14

USPEX could not use lammps for optimization

Dear developers, I am trying to calculate crystal structure of paracetamol using USPEX and trying to

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USPEX could not use lammps for optimization

Dear developers, I am trying to calculate crystal structure of paracetamol using USPEX and trying to

Aug 14

GP, … Kee Choon Wee5

Aug 7

Segmentation fault

This happens to me if I use more than one thread for the OpenMP version of VASP 6.2.0. The problem

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Segmentation fault

This happens to me if I use more than one thread for the OpenMP version of VASP 6.2.0. The problem

Aug 7

Aug 2

Re: how to ignore sigle atoms calculation (USPEX)

How will you build the convex hull if you do that? It is better to do fix composition search in that

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Re: how to ignore sigle atoms calculation (USPEX)

How will you build the convex hull if you do that? It is better to do fix composition search in that

Aug 2

abdelkader menad

Aug 2

how to ignore single atoms calculation (USPEX)

Dear developers and users, I am running USPEX calculation of a binary compound AB with variable

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how to ignore single atoms calculation (USPEX)

Dear developers and users, I am running USPEX calculation of a binary compound AB with variable

Aug 2

Franziska Heß2

Jul 29

USPEX restart not working after numGenerations has been reached

So in case anyone else comes here with the same problem, it appears that you have to run USPEX --

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USPEX restart not working after numGenerations has been reached

So in case anyone else comes here with the same problem, it appears that you have to run USPEX --

Jul 29

Asad Ali, Dmitry Volkov2

Jun 10

Structure relaxation stuck

Dear user, Some structures during the relaxation and further energy calculations might not converge

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Structure relaxation stuck

Dear user, Some structures during the relaxation and further energy calculations might not converge

Jun 10

정태영, Dmitry Volkov2

Jun 10

How can I get fingerprint vector?

Hello! Unfortunately, calculating the cosine distance between structures in the current Matlab

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How can I get fingerprint vector?

Hello! Unfortunately, calculating the cosine distance between structures in the current Matlab

Jun 10

Jun 10

ABO3 Oxide Perovskite

Can We calculate Pressure and Temperature related structural change of solid solution of perovskite

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ABO3 Oxide Perovskite

Can We calculate Pressure and Temperature related structural change of solid solution of perovskite

Jun 10

pooja sonkar, Dmitry Volkov2

Jun 2

Related to installation of USPEX

Thank You for trying USPEX! For the correct work of the USPEX algorithm, it should be installed on

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Related to installation of USPEX

Thank You for trying USPEX! For the correct work of the USPEX algorithm, it should be installed on

Jun 2

Tanshia Tahreen

May 29

Error associated with libstdc++.so.6 while running example 01

I obtained several repetitions of the following two errors while running example 01 with USPEX and

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Error associated with libstdc++.so.6 while running example 01

I obtained several repetitions of the following two errors while running example 01 with USPEX and

May 29

reni....@gmx.de, … Fernando Mota3

May 4

Problem with USPEX 10.4

Hi, I have the same problem but using VCNEB, not Metadynamics. Is there any fixed file for doing such

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Problem with USPEX 10.4

Hi, I have the same problem but using VCNEB, not Metadynamics. Is there any fixed file for doing such

May 4

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