I am trying to calculate the superconducting properties of Aluminium, while I got error when running epw.x.
The error message is end as following:
Code: Select all
Writing Hamiltonian, Dynamical matrix and EP vertex in Wann rep to file
===================================================================
Memory usage: VmHWM = 503Mb
VmPeak = 1323Mb
===================================================================
Using uniform q-mesh: 20 20 20
Size of q point mesh for interpolation: 8000
Using uniform MP k-mesh: 20 20 20
Size of k point mesh for interpolation: 1562
Max number of k points per pool: 1562
Fermi energy coarse grid = 11.395344 eV
===================================================================
Fermi energy is read from the input file: Ef = 10.885800 eV
===================================================================
ibndmin = ***** ebndmin = ********* eV
ibndmax = 0 ebndmax = ********* eV
Number of ep-matrix elements per pool : 484802663 ~= ******* Kb (@ 8 bytes/ DP)
A selecq.fmt file was found but re-created because selecqread == .FALSE.
We only need to compute 0 q-points
===================================================================
Memory usage: VmHWM = 503Mb
VmPeak = 1323Mb
===================================================================
Fermi surface calculation on fine mesh
Fermi level (eV) = 10.885800
-99999 bands within the Fermi window
===================================================================
Solve anisotropic Eliashberg equations
===================================================================
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine read_frequencies (108):
error opening file ./Al.ephmat/freq
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
Code: Select all
&inputepw
prefix = 'Al',
amass(1) = 26.981538
outdir = './'
dvscf_dir = '../phonons/save'
ep_coupling = .true.
elph = .true.
epbwrite = .true.
epbread = .false.
efermi_read = .true.
fermi_energy = 10.8858
epwwrite = .true.
epwread = .false.
etf_mem = 1
nbndsub = 4,
wannierize = .true.
num_iter = 200
! dis_froz_max= 0.5
! dis_froz_min= -15
proj(1) = 'Al:s;px;py;pz'
iverbosity = 2
eps_acustic = 0.5
ephwrite = .true.
fsthick = 3 ! eV
degaussw = 0.10 ! eV
nsmear = 1
delta_smear = 0.04 ! eV
degaussq = 0.5 ! meV
nqstep = 500
fermi_plot = .true.
eliashberg = .true.
laniso = .true.
limag = .true.
lpade = .true.
conv_thr_iaxis = 1.0d-4
wscut = 1.0 ! eV Upper limit over frequency integration/summation in the Elisashberg eq
nstemp = 5 ! Nr. of temps
temps = 0 1.5 ! K provide list of temperetures OR (nstemp and temps = tempsmin tempsmax for even space mode)
nsiter = 500
muc = 0.12
nk1 = 6
nk2 = 6
nk3 = 6
nq1 = 6
nq2 = 6
nq3 = 6
mp_mesh_k = .true.
nkf1 = 20
nkf2 = 20
nkf3 = 20
nqf1 = 20
nqf2 = 20
nqf3 = 20Best wishes
Bruce