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### Details
I generated 12 structures (each in a different chemical composition) using CALYPSO (a structure-search software).
**The overall average performance against QE is nearly 60% slower.**
![…
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### Describe the bug
When using LibXC for planewave basis, ABACUS and quantum espresso give similar total energies, but different unoccupied state energies, which is shown as below:
**State energ…
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We are going to test first cases of writing universal coordinates of gemstones
1.) Find a crystal PDB file of diamond with one unit or repeating units.
2.) Process the coordinates through a quantu…
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### Describe the bug
Try the following example:
```
INPUT_PARAMETERS
#Parameters (1.General)
suffix abacus
pseudo_dir path/to/your/ppfiles
nspin 1
nupd…
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### Details
in Tutorials of ABACUS, "vacuum should not set to z-direction, for the lattice integral is done parallelly in z-direction" is always be mentioned, BUT in practice case, set vacuum to z-di…
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### Describe the bug
When doing ABACUS SCF using mGGA like:
- RTPSS: `MGGA_X_RTPSS+MGGA_C_REVTPSS`
- RPPSCAN: `MGGA_X_RPPSCAN+MGGA_C_RPPSCAN`
There will be problem:
```
!!!!!!!!!!!!!!!!!!!!!!…
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### Describe the bug
I use dav_subspace to do SCF, and ABACUS throw error:
```
abacus_pw: /public/home/abacus/abacus-dy/source/module_hsolver/kernels/dngvd_op.cpp:77: void hsolver::dngvd_op::operat…
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## Description
Dear users
i am trying to calculate the structure of FeO, i run the calculation of response fuction.In the process of non-self calculation, the log file warning me wavefunction not …
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### Describe the bug
Example: R2SCAN SCF for O2：
SCF without charge file:
```
ABACUS v3.8.1
Atomic-orbital Based Ab-initio Computation at UStc …
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Hi @fengwen1206, I'm currently trying to reproduce your slow-light waveguide results in MPB, and it's not quite matching.
In particular, this is ε(x,y) in my (periodic) computational cell in MPB:
…