EPW Forum

Dear Experts I am working on a 2D material. I have calculated its electronic band Structure using Wannier90 (with HSE06 functional). Now I want to calculate the effective mass(m*) of that material. Please tell in detail how to calculate the m* of a 2D material whose band structure is calculated ...

Hari Paudyal here is my inputs for pw, ph, and epw... pw_scf &CONTROL calculation='scf', !restart_mode='from_scratch', outdir='./', prefix='si', pseudo_dir='../../pp/', verbosity = 'high', wf_collect=.true., tprnfor = .true., tstress = .true., / &SYSTEM ibrav=0, ! celldm(1)=7.2967639678, celldm(3)=2 ...

Dear Experts, I am running epw calculation for[b] electronselfenrgy. It stop in between with the error ""At line 294 of file readmat_shuffle2.f90 (unit = 81, file = '../phonons/save/si.dyn_q8') Fortran runtime error: Bad integer for item 1 in list input "" I have used 7,7,1 q-points in ph ...

Dear Hari Paudyal
Please see the recent post which bit modified but problem is same.
(Issue in the calculation of electron self energy)

viewtopic.php?f=3&t=1243


Thanking You


Neelesh Gupta

Dear Experts, I am running epw calculation for[b] electronselfenrgy. It stop in between with the error ""At line 294 of file readmat_shuffle2.f90 (unit = 81, file = '../phonons/save/si.dyn_q8') Fortran runtime error: Bad integer for item 1 in list input "" I have used 7,7,1 q-points in ph ...

Dear Experts, I am running epw code for finding selfenergy of electron. But an error comes, that is as given below: At line 294 of file readmat_shuffle2.f90 (unit = 81, file = '../phonons/save/si.dyn_q10') Fortran runtime error: Bad integer for item 1 in list input. before error it calculate wannier ...

Dear Developers , I writing this query for the calculation method of scattering rate (or scattering time ) if a perpendicular E-field is applied to the mono layer 2D sheet (e. g. Graphene, Silicene and Germanene). Just for the kind info., I am aware of with following calculation: 1. I have done ...

Dear EPW Users, I am attempting to calculate the electron scattering rates for Silicene with low buckled. My epw.in and the nscf.in are given below. The 8 qpoints were generated using ph.x calculation with input nq1=7, nq2=7, nq3=1,. The code crashes complaining with the message ...

Sir , I want to calculate scattering rate of low buckled silicene. There is error "NaN " . Please tell me the meaning and reason of this error. (I have deleted few lines becoz of space) ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: EPW.IN ...