EPW Forum

Dear Samuel, Although I calculated the mobility of 2d materials, but the mobility in the z axis was very large, which is not true for the real situation. Is it okay if I just pick up the mobility in x-axis and y-axis to analyze the materials and ignore the z-axis' mobility? Or I change the codes in ...

Dear Samuel,

Thank you very much for your ideas.
I have solved the problem and got the mobility successfully with defaulting the mp_mesh_k.

Best wishes,
CHOU

Hello Samuel? Thank you very much for your reply. Here is my input file. scf.in &CONTROL calculation='scf' restart_mode='from_scratch' outdir='./' pseudo_dir='/home/k0116/k011622/pseudo' prefix= 'MoO3' etot_conv_thr=1.0D-09 forc_conv_thr=1.0D-09 wf_collect=.true. tstress=.true. tprnfor=.true ...

Dear all, I have been trying to use EPW to calculate mobility for 2d MoO3 for a long time. I saw that EPW could not calculate mobility for 2d materials and if wanted to do it, had to treat it as 3d, put more k points along the vacuum direction. So I used 8*8*2 mesh. But it always failed in the ...

Dear developers, I am using EPW to calculate the mobility of 2D MoO3. But it failed with the strange output. I set efermi_read and fermi level to be -4.7328. But the results showed " Temperature 100.000 K Valence band maximum = 4.051599 eV Conduction band minimum = ********** eV Warning: too many ...

Dear Samuel,

Thank you for your advice.

Best wishes,
CHOU

Dear Samuel, Sorry for my late reply. I removed the FFT setting from scf and nscf. It worked now. The reason I set FFT mesh by myself is because "note: 2 additional sym.ops. were found but ignored?their fractional translations are incommensurate with FFT grid) " appeared in my output file. I want to ...

Dear Samuel, Thank you for your reply. I used the same ecut for phonon calculation and for the scf and nscf in the epw calculation. But the error happened. For example, I set 90 Ry for phonon calculation, and 90 Ry for epw calculation, but it failed. I changed to 80 Ry for epw while keeping ecut to ...

Dear developers, I want to calculate the electron self energy. However, it always appeared error of too many g-vector. I used a smaller energy cutoff and it worked. However, I wonder if there is any other method to fix up the problem, since I do not want to sacrifice the precision. Here are my input ...