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CALYPSO
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Abhishek Bhattacharjee
,
296389682
2
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 gao
3
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 gao
3
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 gao
4
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 gao
6
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 gao
6
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
, …
296389682
4
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
, …
296389682
5
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
,
296389682
2
Feb 23
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Feb 23
Arneet Kaur
, …
GHULAM ABBAS
3
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
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
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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
eamo...@unir.br
, …
296389682
4
10/26/22
quantum espresso input file
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quantum espresso input file
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10/26/22
GHULAM ABBAS
,
296389682
2
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
, …
296389682
6
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
GHULAM ABBAS
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
GHULAM ABBAS
8/30/22
Require help
Dear Calypso Developers, I hope this email finds you well. I am trying to run example-26 of
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Require help
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
Using VASP
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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Using VASP
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
, …
296389682
6
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
,
296389682
2
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
,
296389682
2
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
, …
296389682
3
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
, …
296389682
8
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 gao
2
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 gao
2
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