Q: How to restart ABACUS calculation properly?

[QuantumMisaka]

Details

ABACUS INPUT have restart options:

restart_save True # default False
restart_load True # default False

But this restart file seems to be only charge information? I do not know whether Hamiltonian matrix in this binary files because they are all named charge

(ase) [liuzq@amd41 OUT.Pt111]$ ls restart/
charge_0_0   charge_1_1   charge_13_0  charge_15_1  charge_4_0  charge_6_1  charge_9_0
charge_0_1   charge_11_0  charge_13_1  charge_2_0   charge_4_1  charge_7_0  charge_9_1
charge_1_0   charge_11_1  charge_14_0  charge_2_1   charge_5_0  charge_7_1
charge_10_0  charge_12_0  charge_14_1  charge_3_0   charge_5_1  charge_8_0
charge_10_1  charge_12_1  charge_15_0  charge_3_1   charge_6_0  charge_8_1

Also, the restart files do NOT contain STRU information, should user copy the STRU file in OUT.ABACUS/STRU_ION_D to STRU for calculation can let restart calculation properly?

for test, I use Pt(111) BFGS optimization example,

1. use restart_save True and do 3-4 Ion steps of relax
2. terminate the job
3. use restart_load True and do Ion step. I found that the restart calculation cost more SCF steps and the forces is likely the 1st ion step of the step1 relax, it is sure that the restart information is mis-used for the initial STRU file.

So in the documentation, should we give more specific information about how to restart ABACUS calculation ?

Have you read FAQ on the online manual http://abacus.deepmodeling.com/en/latest/community/faq.html

• [X] Yes, I have read the FAQ part on online manual.

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[QuantumMisaka]

Also, I cannot find any noticing information in stdout and running*.log for restart calculation.

[hongriTianqi]

This issue is related to issue #2955. It seems that a specific STRU_restart file is needed for restarting ABACUS jobs. For scf or nscf calculations, the STRU file should be just the same as initial input STRU. In structure optimization jobs, it should be the last step STRU. In magnetism calculation, it should contain mag info.