1
General Questions and Answers / Re: Running error
« on: May 6, 2022, 07:16 »
Here, I have attached the original file.
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2
General Questions and Answers / Re: Barder charge analysis
« on: May 5, 2022, 14:56 »
Can you please share one example python file for the old version (2019.12)?
3
General Questions and Answers / Running error
« on: May 4, 2022, 18:35 »
I have been getting this issue after so many trials.
How can I fix this problem?
------------------------------------------------------------------------------+
| Executing task 15 / 19: |
| Hamiltonian calculation |
| Atom index: 1 |
| Displacement direction: +y -y |
| Log to: hamiltonian_displacement_1_y.log |
+------------------------------------------------------------------------------+
** Back Engine Exception : Column mismatch
** Location of Exception : sparsecsr.cpp:1701
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= PID 45559 RUNNING AT iitpphyhpccn3.localdomain
= EXIT CODE: 6
= CLEANING UP REMAINING PROCESSES
= YOU CAN IGNORE THE BELOW CLEANUP MESSAGES
===================================================================================
Intel(R) MPI Library troubleshooting guide:
https://software.intel.com/node/561764
===================================================================================
How can I fix this problem?
------------------------------------------------------------------------------+
| Executing task 15 / 19: |
| Hamiltonian calculation |
| Atom index: 1 |
| Displacement direction: +y -y |
| Log to: hamiltonian_displacement_1_y.log |
+------------------------------------------------------------------------------+
** Back Engine Exception : Column mismatch
** Location of Exception : sparsecsr.cpp:1701
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= PID 45559 RUNNING AT iitpphyhpccn3.localdomain
= EXIT CODE: 6
= CLEANING UP REMAINING PROCESSES
= YOU CAN IGNORE THE BELOW CLEANUP MESSAGES
===================================================================================
Intel(R) MPI Library troubleshooting guide:
https://software.intel.com/node/561764
===================================================================================
4
General Questions and Answers / Barder charge analysis
« on: April 25, 2022, 15:15 »
I want to calculate the barder charge but for this, I need all electron density calculations to be done. There is no direct tag available for all electron density calculations. can you please suggest to me how to do this?
The available script for barder charge calculation is attached below.
I look forward to hearing from you.
The available script for barder charge calculation is attached below.
I look forward to hearing from you.
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