qe-gipaw
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dceresoli
QE-GIPAW for Quantum-Espresso (official repository)
It seems that due to the [renaming](https://gitlab.com/QEF/q-e/-/commit/e44da33695f4786c396576cb3aab3e42bfafe0bd) of the `tab` variable to `tab_beta` in `uspp_data` and successive [deletion](https://gitlab.com/QEF/q-e/-/commit/d6146e551775ebd93d53f28b3d848a4ba0fc5b45) the compilation of gipaw in qe 7.3.1 fails with the following error...
I am trying to compile QE 7.2 with CMAKE and adding the -DQE_ENABLE_PLUGINS="gipaw" -DQE_ENABLE_FOX=ON but that fails. My question is, does gipaw plugin compile with NVHPC version 23.5? I can...
Is conda installation available for qe-gipaw? It seems gipaw.x is not included with default qe conda installation...
Dear authors, I am trying to calculate zero-field splitting (zfs) using qe-gipaw. The paper published in 2017 (https://iopscience.iop.org/article/10.1088/1361-648X/aa8f79/meta) said the zfs was being implemented. However, I didn't find any example...
When should we expect [Knight shift](https://github.com/dceresoli/qe-gipaw/blob/730e98ffa6362d6e6caca29e6de14ccf643ffb21/src/knight_shift.f90)?
Changes needed to compile qe-gipaw with current QE development version: 1) FFTXlib => FFTXlib/src 2) gen_us_dj and gen_us_dy in module uspp_init ``` diff -wibr a/qe-gipaw-7.0/makedeps.sh.in b/qe-gipaw-7.0/makedeps.sh.in 8c8 < DEPENDS="${QE_SOURCE}/include ${QE_SOURCE}/FFTXlib/src...
The macros in `xml_routines.f90` use the stringification feature `#x` of the preprocessor which is not available in the "traditional" `cpp` mode that the GNU toolchain uses to preprocess code. This...
I ran nmr calculations with QE/GIPAW 6.1 and the same input geometries but with different units (one in angstrom and the other in bohr) and the resulting nmr shielding are...
Hi, I've got a working version of qe7.2 configured in my system, when following the instructions for standalone installation of gipaw ./configure --with-qe-source "path..." I am returned with the error...
Dear authors, I run the gipaw code and get the g-tensor, hyperfine coupling. I want to know is there any way to use these data to simulate the EPR spectrum?...
