I met the error "Not enough states to converge the Fermi Level" during the initialization of Yambo database. My system is copper so it's a metallic case. The initialization with 600 bands from NSCF of QE was successful, but it failed when there are 1000 bands. The k-grid is 12x12x12.
The detailed output is as the following:
Code: Select all
<---> [01] MPI/OPENMP structure, Files & I/O Directories
<---> MPI Cores-Threads : 1(CPU)-256(threads)
<---> [02] CORE Variables Setup
<---> [02.01] Unit cells
<---> [02.02] Symmetries
<---> [02.03] Reciprocal space
<---> Shells finder |########################################| [100%] --(E) --(X)
<---> [02.04] K-grid lattice
<---> Grid dimensions : 12 12 12
<---> [02.05] Energies & Occupations
[ERROR] STOP signal received while in[02.05] Energies & Occupations
[ERROR] Not enough states to converge the Fermi Level
I have another question regarding to the electron temperature setting ElecTemp in Yambo. In the case of metals, according to the previous posts, I find Yambo by default will always set it to 0.025852 eV, i.e. 300 K. Should I keep this default setting or set it to 0 K? Or should I set it to a value corresponding to the exact smearing value used in QE? For example, I used mv smearing with degauss=0.01 Ry. Should I set it to 1579 K which is kind of large value (i.e. 0.01 Ry)? How does this ElecTemp affect the screening and GW calculations for metals?
Thanks,
Changpeng