Dear users,
I have successfully execute "./configure" and " make pw??.But when I want to do
the test and verify that things look good by entering"cd test-suite"
and "make run-tests-pw-serial". It tuns out that only 3 out of 227 tests
are passed, which is shown in the following figure.
Ok, I found it out myself. LibXC must be installed with CMake as well, it is
not enough for the test to find the libraries and headers.
Cmake files from LibXC are also needed. Then QE's CMAke finds the Fortran03
libraries and proceeds.
--
Grigory Shamov
WestGrid Site Lead / HPC Specialist
Dear QuantumEspresso users and developers,
I am trying to parse the atomic_proj.xml file in order to get the
projections of the wavefunction on the atomic orbitals. I then computed
the weight and compared it to the one reported in the
'proj.dat.projwfc_up' file generated by projwfc.x (QE
Dear Bessimou milouda
There are different ways to get the J.
A "brute force" technique consists in generating (via super-cell) different
magnetic configurations and map the different energies on an Heisenberg-like
Hamiltonian.
It can be cumbersome if your system is complicated or if you need
