Groups

CALYPSO

Contact owners and managers

1–30 of 101

0 selected

296389682, Jim Lorde2

Feb 9

自动回复: [CALYPSO] Dear Calypso Developers and Users, I am currently usingCalypso for solid-solid interface prediction and have encountered two issuesduring my work. I would greatly appreciate it if anyone could provide someexplanations and guidance. My first quest

Dear Calypso Developers and Users, I am currently using Calypso for solid-solid interface prediction

unread,

自动回复: [CALYPSO] Dear Calypso Developers and Users, I am currently usingCalypso for solid-solid interface prediction and have encountered two issuesduring my work. I would greatly appreciate it if anyone could provide someexplanations and guidance. My first quest

Dear Calypso Developers and Users, I am currently using Calypso for solid-solid interface prediction

Feb 9

A HARIKESH, 2963896822

Jan 16

A few Question regarding CRYSTAL STRUCTURE PREDICTION

您的邮件已收到，我会尽快处理！ This is an automatic reply, confirming that your email was received. I will reply as

unread,

A few Question regarding CRYSTAL STRUCTURE PREDICTION

您的邮件已收到，我会尽快处理！ This is an automatic reply, confirming that your email was received. I will reply as

Jan 16

Zeyi Wang, … 2963896825

Jan 16

The issue of calypso7.3.7 in parallel mode

您的邮件已收到，我会尽快处理！ This is an automatic reply, confirming that your email was received. I will reply as

unread,

The issue of calypso7.3.7 in parallel mode

您的邮件已收到，我会尽快处理！ This is an automatic reply, confirming that your email was received. I will reply as

Jan 16

A HARIKESH, 2963896822

Jan 7

Question regarding different results for CRYSTAL OPTIMIZATION

您的邮件已收到，我会尽快处理！ This is an automatic reply, confirming that your email was received. I will reply as

unread,

Question regarding different results for CRYSTAL OPTIMIZATION

您的邮件已收到，我会尽快处理！ This is an automatic reply, confirming that your email was received. I will reply as

Jan 7

A HARIKESH, 2963896822

12/20/25

Question regarding generating POSCAR files for the various structures

您的邮件已收到，我会尽快处理！ This is an automatic reply, confirming that your email was received. I will reply as

unread,

Question regarding generating POSCAR files for the various structures

您的邮件已收到，我会尽快处理！ This is an automatic reply, confirming that your email was received. I will reply as

12/20/25

A HARIKESH, 2963896822

12/13/25

Question regarding generating POSCAR files for the various structures

您的邮件已收到，我会尽快处理！ This is an automatic reply, confirming that your email was received. I will reply as

unread,

Question regarding generating POSCAR files for the various structures

您的邮件已收到，我会尽快处理！ This is an automatic reply, confirming that your email was received. I will reply as

12/13/25

lakshan dissanayake, 2963896822

10/20/25

Question regarding 'cak.py' VASP output units (Bohr vs. Ångström)

您的邮件已收到，我会尽快处理！ This is an automatic reply, confirming that your email was received. I will reply as

unread,

Question regarding 'cak.py' VASP output units (Bohr vs. Ångström)

您的邮件已收到，我会尽快处理！ This is an automatic reply, confirming that your email was received. I will reply as

10/20/25

A HARIKESH, … Pengyue gao4

10/10/25

Structure Evolution for an Experimental Compound

Thank you Sir On Fri, Oct 10, 2025 at 3:55 PM Pengyue gao <gaopeng...@gmail.com> wrote: I

unread,

Structure Evolution for an Experimental Compound

Thank you Sir On Fri, Oct 10, 2025 at 3:55 PM Pengyue gao <gaopeng...@gmail.com> wrote: I

10/10/25

victornad...@gmail.com

9/30/25

Dear calypso, Are there any examples for Calypso+Lammps somewhere (code=9)? Either example exercises/

unread,

Dear calypso, Are there any examples for Calypso+Lammps somewhere (code=9)? Either example exercises/

9/30/25

A HARIKESH, … 2963896824

9/15/25

Not able to generate the proper results for the my compound and the test system BN

您的邮件已收到，我会尽快处理！ This is an automatic reply, confirming that your email was received. I will reply as

unread,

Not able to generate the proper results for the my compound and the test system BN

您的邮件已收到，我会尽快处理！ This is an automatic reply, confirming that your email was received. I will reply as

9/15/25

Victor Naden Robinson, … 2963896823

5/27/25

space groups and space group choice

您的邮件已收到，我会尽快处理！ This is an automatic reply, confirming that your email was received. I will reply as

unread,

space groups and space group choice

您的邮件已收到，我会尽快处理！ This is an automatic reply, confirming that your email was received. I will reply as

5/27/25

David Li, … 2963896825

5/12/25

Inquiry Regarding Atom Number Limitation in CALYPSO Cluster Prediction

您的邮件已收到，我会尽快处理！ This is an automatic reply, confirming that your email was received. I will reply as

unread,

Inquiry Regarding Atom Number Limitation in CALYPSO Cluster Prediction

您的邮件已收到，我会尽快处理！ This is an automatic reply, confirming that your email was received. I will reply as

5/12/25

Yury Fomin, … 2963896824

4/16/25

Example 14 - variable composition

您的邮件已收到，我会尽快处理！ This is an automatic reply, confirming that your email was received. I will reply as

unread,

Example 14 - variable composition

您的邮件已收到，我会尽快处理！ This is an automatic reply, confirming that your email was received. I will reply as

4/16/25

Yury Fomin, … 2963896824

4/4/25

cap.py installation

Dear Gao, Thank you very much for your reply. You were right. There was a problem with VASP.

unread,

cap.py installation

Dear Gao, Thank you very much for your reply. You were right. There was a problem with VASP.

4/4/25

victornad...@gmail.com, … 2963896823

4/2/25

cak.py for volume

您的邮件已收到，我会尽快处理！ This is an automatic reply, confirming that your email was received. I will reply as

unread,

cak.py for volume

您的邮件已收到，我会尽快处理！ This is an automatic reply, confirming that your email was received. I will reply as

4/2/25

MUKESH SINGH, … Pengyue gao4

2/9/25

Process of performing calculation in split mode.

Dear Pengyue Gao, Thanks a lot for the help and sharing the caly_auto_split.py file. Yes, it is

unread,

Process of performing calculation in split mode.

Dear Pengyue Gao, Thanks a lot for the help and sharing the caly_auto_split.py file. Yes, it is

2/9/25

Yuji Harada, … 2963896824

12/23/24

Issue with getenth.py Script and OUTCAR Reading in CALYPSO-7 (Python 3)

Thank you for your prompt and helpful response. I realized that I misunderstood the enthalpy

unread,

Issue with getenth.py Script and OUTCAR Reading in CALYPSO-7 (Python 3)

Thank you for your prompt and helpful response. I realized that I misunderstood the enthalpy

12/23/24

Paras Patel, … Pengyue gao4

12/7/24

CALYPSO Stucks during generating structure

Please, increase the "volume" parameter and use the same number in the "

unread,

CALYPSO Stucks during generating structure

Please, increase the "volume" parameter and use the same number in the "

12/7/24

323DS0002 Golla Tejaswini, 2963896822

12/3/24

Regarding the usage of CALYPSO with VASP

您的邮件已收到，我会尽快处理！ This is an automatic reply, confirming that your email was received. I will reply as

unread,

Regarding the usage of CALYPSO with VASP

您的邮件已收到，我会尽快处理！ This is an automatic reply, confirming that your email was received. I will reply as

12/3/24

藍非藍, … 2963896823

4/15/24

Issues with rigid molecular

您的邮件已收到，我会尽快处理！ This is an automatic reply, confirming that your email was received. I will reply as

unread,

Issues with rigid molecular

您的邮件已收到，我会尽快处理！ This is an automatic reply, confirming that your email was received. I will reply as

4/15/24

Artur D, … Manish Bisht7

12/15/23

Error in 2_example (PWSCF)

Hello Calypso Users. I was wondering if anyone found a workaround for this particular problem as I

unread,

Error in 2_example (PWSCF)

Hello Calypso Users. I was wondering if anyone found a workaround for this particular problem as I

12/15/23

Paras Patel, 2963896822

11/27/23

How can we know that calypso.x process is completed?

您的邮件已收到，我会尽快处理！ This is an automatic reply, confirming that your email was received. I will reply as

unread,

How can we know that calypso.x process is completed?

您的邮件已收到，我会尽快处理！ This is an automatic reply, confirming that your email was received. I will reply as

11/27/23

11/17/23

Binary nature of gsoutput

Dear Admin, I recently submitted a job utilizing CALYPSO with GAUSSIAN-16. I kept the POPSIZE of the

unread,

Binary nature of gsoutput

Dear Admin, I recently submitted a job utilizing CALYPSO with GAUSSIAN-16. I kept the POPSIZE of the

11/17/23

Kashif Hussain, … Pengyue gao11

11/15/23

Calypso stops after 1 or 10 seconds for 3D systems

Because you set "Split = T", CALYPSO will generate just 30 structures (popsize = 30) and

unread,

Calypso stops after 1 or 10 seconds for 3D systems

Because you set "Split = T", CALYPSO will generate just 30 structures (popsize = 30) and

11/15/23

Gaurav Joshi, … Pengyue Gao7

11/13/23

Geometric bias for CALYPSO search

Besides CH molecule, other atoms should be treated as the molecule with only one atoms and written in

unread,

Geometric bias for CALYPSO search

Besides CH molecule, other atoms should be treated as the molecule with only one atoms and written in

11/13/23

jahanzaib nowsherwan

11/10/23

Dear Administration, I hope you are doing well. I am Jahanzaib Nowsherwan, a DPhil student at the

unread,

Dear Administration, I hope you are doing well. I am Jahanzaib Nowsherwan, a DPhil student at the

11/10/23

Abhishek Bhattacharjee, 2963896822

9/17/23

CALYPSO error while running example files with VASP.

您的邮件已收到，我会尽快处理！ This is an automatic reply, confirming that your email was received. I will reply as

unread,

CALYPSO error while running example files with VASP.

您的邮件已收到，我会尽快处理！ This is an automatic reply, confirming that your email was received. I will reply as

9/17/23

Jeremy Andrews, … Pengyue gao3

8/8/23

Multiple rigid molecules

Two molecular structure information should be written in one MOL file. The number of atoms of two

unread,

Multiple rigid molecules

Two molecular structure information should be written in one MOL file. The number of atoms of two

8/8/23

Paras Patel, … Pengyue gao3

8/8/23

Use of CALYPSO in SLURM-based HPC

CALYPSO doesn't need to be installed. More details can be found in the manual and references [

unread,

Use of CALYPSO in SLURM-based HPC

CALYPSO doesn't need to be installed. More details can be found in the manual and references [

8/8/23

Paras Patel, … Pengyue gao4

6/16/23

Installation of Calypso 7

When i execute the calypso, it would be doing for 3 time relaxing in vasp, however in between bridge

unread,

Installation of Calypso 7

When i execute the calypso, it would be doing for 3 time relaxing in vasp, however in between bridge

6/16/23

Search

Clear search

Close search

Google apps

Main menu