A problem when ecutrho was used
Posted: Tue Mar 06, 2018 8:50 am
Dear all,
I encountered a problem when I was running the EPW code by using USPP: If only ecutwfc was defined or ecutwfc and ecutrho were both defined (ecutrho is small) in SCF and NSCF, and then the EPW ran well; however, the EPW would always keep at follow status and couldnt run to next step if ecutrho was large (e.g. 240 Ry for my computer). I dont know why and can you give me some suggestions?
The epw.out:
-----------------------------------------------------------------------------
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 28 processors
MPI processes distributed on 1 nodes
K-points division: npool = 28
Reading data from directory:
./graphene.save/
IMPORTANT: XC functional enforced from input :
Exchange-correlation = PBE ( 1 4 3 4 0 0)
Any further DFT definition will be discarded
Please, verify this is what you really want
file C.pbe-mt_fhi.UPF: wavefunction(s) 4f renormalized
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 1189 1189 397 202311 202311 39267
I encountered a problem when I was running the EPW code by using USPP: If only ecutwfc was defined or ecutwfc and ecutrho were both defined (ecutrho is small) in SCF and NSCF, and then the EPW ran well; however, the EPW would always keep at follow status and couldnt run to next step if ecutrho was large (e.g. 240 Ry for my computer). I dont know why and can you give me some suggestions?
The epw.out:
-----------------------------------------------------------------------------
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 28 processors
MPI processes distributed on 1 nodes
K-points division: npool = 28
Reading data from directory:
./graphene.save/
IMPORTANT: XC functional enforced from input :
Exchange-correlation = PBE ( 1 4 3 4 0 0)
Any further DFT definition will be discarded
Please, verify this is what you really want
file C.pbe-mt_fhi.UPF: wavefunction(s) 4f renormalized
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 1189 1189 397 202311 202311 39267