Comments (6)
The wfc file in OUT* directory is from the job with out_app_flag = false, which will generate some WFC files with filename containing ION step information. Now, ABACUS do not support init_wfc from the files generated with out_app_flag = false, because ABACUS do not know which ION step should be read. To support this case, we need to add an INPUT parameter to let ABACUS know the ION step of WFC file.
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As far as I know, TDDFT needs to read the time-evolved wave function to restart the task. I don't know how it is implemented in the program, but reading an append file is definitely unrealistic. Maybe @AsTonyshment and @lyb9812 are more familiar with it.
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@1041176461 In my impression, for TDDFT calculations, if a job restart is needed, you should set out_wfc_lcao=1
during the calculation, and then you can continue the calculation by setting md_restart=1
. There should be no need to set the init_wfc
parameter. However, as far as I know, there seem to be some issues with reading in the electric field during restart. It might be necessary to reset the electric field from the restart point, otherwise the efield_*.dat
file might encounter problems. This was my experience from using it three months ago, so I'm not sure if the restart logic has been updated since then...
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-
I also did not set the restart with
init_wfc
turned on before, but the last step before the restart and the first step after the restart had inconsistent self-consistent energy. I turned off the electric field when restarting here because the electric field had ended before the restart
#4617 (comment) -
If
init_wfc
does not need to be set, why do we need to setout_wfc_lcao
? Willmd_restart
read the wave function? -
out_wfc_lcao=1
without_app_flag = 0
will generate a huge file for md, I think reading this file will become very slow
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The restart logic was written by @lyb9812. Maybe you can explain about this?
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- I also did not set the restart with
init_wfc
turned on before, but the last step before the restart and the first step after the restart had inconsistent self-consistent energy. I turned off the electric field when restarting here because the electric field had ended before the restart
RT-TDDFT abnormally interrupted #4617 (comment)- If
init_wfc
does not need to be set, why do we need to setout_wfc_lcao
? Willmd_restart
read the wave function?out_wfc_lcao=1
without_app_flag = 0
will generate a huge file for md, I think reading this file will become very slow
Both init_wfc and md_restart need to be set. You can set out_interval to reduce the output. The velocity gauge may not support the restart function. It hasn't been tested yet.
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Related Issues (20)
- Lack of Error Checking of base_device memory operators HOT 1
- Inconsistent Handling of Matrix Blocks in `hpsi_func`
- Output the kinetic energy matrix T(k)
- Binary format of charge density output
- The deviation between finite difference and analysis is large for LCAO stress HOT 2
- More daily tests needed: various methods for Fe2 bulk
- SCF calculations for the Nd₂Fe₁₄B system run successfully in ABACUS 3.6.4, but an error occurs in ABACUS 3.7.3. HOT 2
- sDFT code will be refactored
- dcu test failed at 20240819 HOT 3
- Read pseudopotential error HOT 1
- install abacus error using toolchain with GPU option HOT 7
- The hamilt_pw module has potential for performance optimization on GPUs.
- `scf_ene_thr` is not fully compatible with EXX SCF HOT 4
- Not providing "FindRapidJSON.cmake" HOT 2
- Unexpected termination when using HSE functional HOT 1
- Calculation of the magnetic force
- intel CI test HOT 1
- HF calculation stops when using RCUT≥15au basis set
- The meaning of `iter` has been changed unexpectedly
- A Segmentation fault when calculating the vacancy energy of 256 iron atoms
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