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CALYPSO

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lakshan dissanayake, 2963896822

Oct 20

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

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

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Oct 20

A HARIKESH, … Pengyue gao4

Oct 10

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

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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

Oct 10

victornad...@gmail.com

Sep 30

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

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

Sep 30

A HARIKESH, … 2963896824

Sep 15

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

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

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Sep 15

Victor Naden Robinson, … 2963896823

May 27

space groups and space group choice

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space groups and space group choice

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May 27

David Li, … 2963896825

May 12

Inquiry Regarding Atom Number Limitation in CALYPSO Cluster Prediction

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Inquiry Regarding Atom Number Limitation in CALYPSO Cluster Prediction

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May 12

Yury Fomin, … 2963896824

Apr 16

Example 14 - variable composition

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Example 14 - variable composition

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Apr 16

Yury Fomin, … 2963896824

Apr 4

cap.py installation

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

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cap.py installation

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

Apr 4

victornad...@gmail.com, … 2963896823

Apr 2

cak.py for volume

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cak.py for volume

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Apr 2

MUKESH SINGH, … Pengyue gao4

Feb 9

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

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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

Feb 9

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

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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 "

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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

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Regarding the usage of CALYPSO with VASP

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12/3/24

藍非藍, … 2963896823

4/15/24

Issues with rigid molecular

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Issues with rigid molecular

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4/15/24

Zeyi Wang, 2963896823

3/13/24

The issue of calypso7.3.7 in parallel mode

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The issue of calypso7.3.7 in parallel mode

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3/13/24

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

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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?

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

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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

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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

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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

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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

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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.

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CALYPSO error while running example files with VASP.

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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

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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 [

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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

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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

Paras Patel, … Pengyue gao6

5/24/23

Input parameter: Distance of ions

Thank you for your time and consideration On Wednesday, 24 May, 2023 at 1:15:16 pm UTC+5:30 gaopeng..

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Input parameter: Distance of ions

Thank you for your time and consideration On Wednesday, 24 May, 2023 at 1:15:16 pm UTC+5:30 gaopeng..

5/24/23

SIVA SANKER, … 2963896824

5/2/23

Interfacing if calypso with CP2K software

Output file is generating caly.log but file is empty. On Friday, April 28, 2023 at 10:55:22 AM UTC+5:

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Interfacing if calypso with CP2K software

Output file is generating caly.log but file is empty. On Friday, April 28, 2023 at 10:55:22 AM UTC+5:

5/2/23

Arneet Kaur, … 2963896825

4/25/23

Error in running CALYPSO

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Error in running CALYPSO

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4/25/23

Prutthipong Tsuppayakorn-aek

3/9/23

calypso cannot call vasp

Dear expert CALYSO, I am writing with regard to running on high-performance computing (HPC). At this

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calypso cannot call vasp

Dear expert CALYSO, I am writing with regard to running on high-performance computing (HPC). At this

3/9/23

Muneer Malla, 2963896822

2/23/23

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2/23/23

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