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CALYPSO
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Yury Fomin
, …
296389682
4
Apr 16
Example 14 - variable composition
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Example 14 - variable composition
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Apr 16
Yury Fomin
, …
296389682
4
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
, …
296389682
3
Apr 2
cak.py for volume
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cak.py for volume
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Apr 2
MUKESH SINGH
, …
Pengyue gao
4
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
, …
296389682
4
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 gao
4
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
,
296389682
2
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
, …
296389682
3
4/15/24
Issues with rigid molecular
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Issues with rigid molecular
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4/15/24
Zeyi Wang
,
296389682
3
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 Bisht
7
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
,
296389682
2
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
Gaurav Joshi
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 gao
11
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 Gao
7
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
,
296389682
2
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 gao
3
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 gao
3
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 gao
4
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 gao
6
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
, …
296389682
4
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
, …
296389682
5
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
,
296389682
2
2/23/23
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2/23/23
Arneet Kaur
, …
GHULAM ABBAS
3
2/23/23
Restart incomplete job
Hi Aneet kumar, You can restart from previous step. If you look there manual there is option just
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Restart incomplete job
Hi Aneet kumar, You can restart from previous step. If you look there manual there is option just
2/23/23
SIVA SANKER
12/8/22
Install CALYPSO
Dear friends, Which type of cluster is best to install CALYPSO ? GPU based ones or Cpu Based ones?I
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Install CALYPSO
Dear friends, Which type of cluster is best to install CALYPSO ? GPU based ones or Cpu Based ones?I
12/8/22
Yi Zhi Chu
, …
Pengyue gao
6
11/24/22
Unable to extract enthalpy: Energy = 610612509
1. You should check if the VASP work well. If not, please change the path of VASP in the submit.sh
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Unable to extract enthalpy: Energy = 610612509
1. You should check if the VASP work well. If not, please change the path of VASP in the submit.sh
11/24/22
Sudha Priyanka
,
296389682
2
11/24/22
Outputs reg
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Outputs reg
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11/24/22
Pablo Sucatel
, …
296389682
6
11/22/22
Calypso stops after the end of the 1st step
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Calypso stops after the end of the 1st step
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
11/22/22
Sudha Priyanka
11/22/22
Error while running calculation
Dear Experts When I run the calculation for my system Y2CH3 I am always end up in getting the error
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Error while running calculation
Dear Experts When I run the calculation for my system Y2CH3 I am always end up in getting the error
11/22/22