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**Submitting author:** @matthewcarbone (Matthew Carbone)
**Repository:** https://github.com/matthewcarbone/GGCE
**Branch with paper.md** (empty if default branch): joss-manuscript
**Version:** v0.1.4
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(2023-05-07 23:29 by probleminelphbnd )
I am a new user of the SCDFT toolkit .
I downloaded and successfully executed the code with the input examples.
However, I encountered a problem when I t…
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Hi. In electron-phonon coupling calculation with optdriver=7, there are output of TAU(eKS)
in the standard output file as follows:
TAU(eKS): Lifetime in femtoseconds computed at the KS energy.
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Currently having 3 main issues with electric dipole hamiltonian:
1) It seems only the real space dipole hamiltonian can be set in the current version. I tried to add the ftt equilivalent (commit #0…
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**Describe the bug**
vasp.6.4.1+dftd4:
when I use vasp6.4.1 and dftd4 compiled,ithas an error:
mpiifort -qmkl=sequential -o vasp c2f_interface.o nccl2for.o simd.o base.o profiling.o string.o tut…
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### 问题类型 / Type of issues
* 其它 / other
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这是继 #3181 之后的又一次大扫除。请各位按列表检查自己名下的包,如果有意继续维护就勾选掉,如果不想管了、不记得了、好像没什么用了之类的,就留在那里。一个月之后还没有被勾选的包,我会发起 orphaning 流程。记得可以直接编辑留言,而不必用鼠标逐个点击。
包名后边的数字,「⬇️」…
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**Summary**
During the compilation process of KOKKOS, an error occurred, indicating that there was a problem with the code in the reaxff_forces_omp.cpp file.
**LAMMPS Version and Platform**
l…
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Hello,
I'm wondering about how access to GPU memory is managed with JDFTx. For example, the following phonon perturbation seems to require about 88-105GB of memory:
```
---------- Setting up k-po…
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Hi Professor Sundararaman,
I tried running the WannierEph.py code as provided in the "Electron-phonon matrix elements" tutorial using the same .in files, however, it resulted in the following error:
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Dear Shankar,
I tried to perform a phonon calculations using the vibrations command. The output file has the following structure:
```
Real mode 1:
Frequency: 0.000293 Eh [ 64 cm^-1 ]
Degeneracy…