After doping when I run job failed again and again. The image is attached. Kindly guide me. In advance bundles of thanks.
This message simply says that there was an error. In order for us to help you, we need to know what the error actually was! What kind of calculation were you doing? How far did the calculation get? Is there a CASTEP output file we can see?Did the CASTEP calculation give an error file (filename ending ".err")?
Respected @Philip James Hasnip thanks for reply. I inbox you complete details about my calculations. In short , unfortunately I could not perform calculations.
I agree with Philip. The message is a generic message, if not every failed calculation, for most of them.
Shakeel Ahmad Doping, phonon, supercell, and these types of jobs require a lot of rams, which may cause job failure. Or your calculation may not be appropriate.
Md Borhan Uddin thanks... same as u said I am working with the crystal system due I couldn't get any single iteration. After that I stopped the system.
The same error occurs to me. During the geometric optimization calculation with CASTEP, the program gives an error in the 4th iteration. Philip James Hasnip can you please help me too
Crystal system and corresponding parameters settings are crucial for the successful program running using CASTEP software. Moreover, PC configuration is another important issue. For example, if you run a program of a complex crystalline material with a hybrid function with low configured PC then the program will be failed in most cases even after long time. Thus, at first, check the stability of the system and run the program with simple potential keeping all parameters perfect
it can be happen in many reason castep doesn't show specific reason.
for example:
1. parameter issues
2. Device Condition (Capacity, ram, HDD)
3. scf cycles
etc
- Badges
- Science topic
- Similar topics
- Filing