Dear Experts
I am new in QE and am using QE 6.1. I was able to calculate DOS and PDOS
for Ni and Si, but not able to calculate the other properties like charge
density plot and band structure and elastic constants. o, I need your
guidance and help on how to calculate the above said properties
Hi,
running module pw4gww.x, I obtain this error message
'Error in routine ggen (589): too many g-vectors
'
this is my setting for the run
prefix ='SnI4_Cs_SR'
num_nbndv(1)=50
num_nbnds=60
l_truncated_coulomb=.false.
numw_prod=2000
pmat_cutoff=3.d0
outdir = './tmp_qe'
s_self_lanczos=1.d-13
Dear developers,
I previous post this issue week ago. But just no one give a reply even
though I sent several additional help requests.
I am now for sure the 3rd example in GRID_example has bug for QE after
version 6.1
The latest QE-6.2-rc2 or dev version all has the problem of
dear users
I did the phonon calculation with SOC for AB2 type system, after we do
ph.x calculation , we do q2r.x calculation where it writes case.fc.xml file
which contains 2nd order force constant. can you suggest me, how can I get
case.fc.xml file into case.fc format as we get, when we do this
Dear Jibiao,
1. You didn't tell us what you want to do and just claimed that QE is
wrong for a molecule.
2. You wrote "[...] results from QE 5.1 are completely wrong [...]
results from QE 6.1 is also unsatisfying; the 2pz states should not be
populated at a deep level below -28 eV? "
3. I
