CALYPSO

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Abhishek Bhattacharjee, 2963896822

Sep 17

CALYPSO error while running example files with VASP.

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CALYPSO error while running example files with VASP.

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Sep 17

Jeremy Andrews, … Pengyue gao3

Aug 8

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

Aug 8

Paras Patel, … Pengyue gao3

Aug 8

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 [

Aug 8

Paras Patel, … Pengyue gao4

Jun 16

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

Jun 16

Artur D, … Pengyue gao6

Jun 5

Error in 2_example (PWSCF)

Yes. Python 2.7 or 3 will affect calypso getting the enthalpy and structures after local optimization

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Error in 2_example (PWSCF)

Yes. Python 2.7 or 3 will affect calypso getting the enthalpy and structures after local optimization

Jun 5

Paras Patel, … Pengyue gao6

May 24

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..

May 24

SIVA SANKER, … 2963896824

May 2

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:

May 2

Arneet Kaur, … 2963896825

Apr 25

Error in running CALYPSO

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Error in running CALYPSO

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Apr 25

Prutthipong Tsuppayakorn-aek

Mar 9

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

Mar 9

Muneer Malla, 2963896822

Feb 23

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Feb 23

Arneet Kaur, … GHULAM ABBAS3

Feb 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

Feb 23

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 gao6

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, 2963896822

11/24/22

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11/24/22

Pablo Sucatel, … 2963896826

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

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11/22/22

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

eamo...@unir.br, … 2963896824

10/26/22

quantum espresso input file

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quantum espresso input file

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10/26/22

GHULAM ABBAS, 2963896822

10/4/22

Request to fix this error

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Request to fix this error

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10/4/22

Bidisha Mukherjee, … 2963896826

9/24/22

error - forrtl: severe (24): end-of-file during read

When I didn't use these two tags, the error was the same. On Fri, 23 Sep, 2022, 13:53 Manzoor dar

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error - forrtl: severe (24): end-of-file during read

When I didn't use these two tags, the error was the same. On Fri, 23 Sep, 2022, 13:53 Manzoor dar

9/24/22

Peram sreenivasa reddy

9/20/22

Reg: written NULL in the Analysis_Output.dat

Hi, I am new to CALYPSO. I am trying to run the example of BN given with the code. After the

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Reg: written NULL in the Analysis_Output.dat

Hi, I am new to CALYPSO. I am trying to run the example of BN given with the code. After the

9/20/22

8/30/22

Require help Example 26

Dear Sir, I hope this email finds you well. I am Ghulam Abbas from Korea University. I am using

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Require help Example 26

Dear Sir, I hope this email finds you well. I am Ghulam Abbas from Korea University. I am using

8/30/22

8/30/22

Dear Calypso Developers, I hope this email finds you well. I am trying to run example-26 of

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Dear Calypso Developers, I hope this email finds you well. I am trying to run example-26 of

8/30/22

mkit...@binghamton.edu

7/21/22

Hi, I have been trying to run VASP, but it seems not to be working right. When I run the cak.py to

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Hi, I have been trying to run VASP, but it seems not to be working right. When I run the cak.py to

7/21/22

Виктор Александрович Алексеев, … 2963896826

7/21/22

Calypso-5.1 Example running problem// QE - 7.0

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Calypso-5.1 Example running problem// QE - 7.0

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7/21/22

Deependra Shah, 2963896822

3/28/22

grep: .//OUTCAR: no such files or directory .

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grep: .//OUTCAR: no such files or directory .

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3/28/22

faraday mahe, 2963896822

3/5/22

how to reduce computational cost

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how to reduce computational cost

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3/5/22

Upasana Nath, … 2963896823

3/1/22

pw.out and outdir file not generated

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pw.out and outdir file not generated

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3/1/22

Jagapathi Babu, … 2963896828

3/1/22

Guidance for pwscf calculations using calypso

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Guidance for pwscf calculations using calypso

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3/1/22

Sinchul Yeom, Pengyue gao2

11/1/21

DSFac.f90 in Calypso 3.1

Thank you for the helpful reminding. It has been fixed. On Friday, October 29, 2021 at 11:35:54 PM

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DSFac.f90 in Calypso 3.1

Thank you for the helpful reminding. It has been fixed. On Friday, October 29, 2021 at 11:35:54 PM

11/1/21

Himanshu Saini, Pengyue gao2

9/17/21

Calculation for magnetic Weyl semimetals

Please add the "PSTRESS" in the INCAR_1/2/3. You can set "PSTRESS=0.001" for the

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Calculation for magnetic Weyl semimetals

Please add the "PSTRESS" in the INCAR_1/2/3. You can set "PSTRESS=0.001" for the

9/17/21

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