Xinyuan Liang comments

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                                            Xinyuan Liang

Calculations in 00.scf do not converge, resulting in failure to continue training. raise RuntimeError("No system is avaliable") RuntimeError: No system is avaliable

@yycx1111 Maybe you can try the following suggestions in order: 1. Try the latest code of deepks-kit. Lately we have fixed a bug for band gap label. 2. Change the...

Calculations in 00.scf do not converge, resulting in failure to continue training. raise RuntimeError("No system is avaliable") RuntimeError: No system is avaliable

> > [@yycx1111](https://github.com/yycx1111) Maybe you can try the following suggestions in order: > > > > 1. Try the latest code of deepks-kit. Lately we have fixed a bug for...

HSE stdout bug in relax process

@QuantumMisaka My newest test is with ABACUS v3.8.3 (93ac7e34d). LibRI/LibComm is downloaded automatically. They are v0.2.1.1 and v0.1.1 respectivelly. By the way, my test result with ABACUS v3.8.2 (c03c8796f) still...

HSE stdout bug in relax process

@QuantumMisaka Is this problem related to particular examples? Can you upload your test files?

HSE stdout bug in relax process

@QuantumMisaka I had the same output problem with this example. Maybe you're right

HSE stdout bug in relax process

@QuantumMisaka It seems like the bug output is in the hexadecimal output form, which is not expected. As far as I know, the settings std::fixed and std::scientific together will make...

Unexpected error occured when running latest ABACUS 3.7.2 with DeePKS-kit

@JohnYan98 This happend because ABACUS changed the location of the output .npy files in #4784 , but there was no corresponding change in deepks-kit. I'll change it right away.

Unexpected error occured when running latest ABACUS 3.7.2 with DeePKS-kit

@JohnYan98 Please get the latest code of ABACUS and DeePKS-kit (branch develop) and try again~

Failed to read 8 bytes from input stream at first SCF iteration

> [@PeizeLin](https://github.com/PeizeLin) It works. but it is confusing that I sometimes reuse the INPUT file and if there is no restart density, could it be automatically initialized the density and...