Error in routine epw_readin (1): reading input file

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yq_zhao
Posts: 13
Joined: Sun Mar 28, 2021 1:06 pm
Affiliation: condensed state physics

Error in routine epw_readin (1): reading input file

Post by yq_zhao »

dear EPW developer

during I run epw.x, an error occurred while reading the input file there is an error reported:


Parallel version (MPI), running on 1 processors

MPI processes distributed on 1 nodes
Waiting for input...
Waiting for input...
Reading input from standard input

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine epw_readin (1):
reading input file
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

stopping ...
Waiting for input...
Reading input from standard input

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine epw_readin (1):
reading input file
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

stopping ...
Waiting for input...
Reading input from standard input
Title line not specified: using 'default'.
Reading input from standard input
Title line not specified: using 'default'.

No temperature supplied. Setting temps(:) to 300 K.

Reading xml data from directory:

./nbse2.save/

No temperature supplied. Setting temps(:) to 300 K.

Reading xml data from directory:

./nbse2.save/
file Nb.pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P renormalized

IMPORTANT: XC functional enforced from input :
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
Any further DFT definition will be discarded
Please, verify this is what you really want


G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 1069 1069 379 150245 150245 31655


negative rho (up, down): 3.371E-04 0.000E+00
file Nb.pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P renormalized

IMPORTANT: XC functional enforced from input :
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
Any further DFT definition will be discarded
Please, verify this is what you really want


G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 1069 1069 379 150245 150245 31655



this is epw.in:

--
&inputepw
prefix= 'nbse2',
amass(1)= 92.9064,
amass(2)= 78.96,
outdir= './'
ep_coupling = .true.
elph= .true.
kmaps= .false.
epbwrite = .true.
epbread = .false.
epwwrite = .true.
epwread = .false.
etf_mem = 1
nbndsub = 8
wannierize = .true.
num_iter = 5000
dis_froz_min= -1.55d0
dis_froz_max = -0.35d0
proj(1) = 'Nb:l=2,mr=1'
wdata(1) = 'Begin Kpoint_Path'
wdata(2) = 'G 0.00 0.00 0.00 M 0.00 0.50 0.00'
wdata(3) = 'M 0.00 0.50 0.00 K 0.333 0.333 0'
wdata(4) = 'K 0.333 0.333 0.0 G 0.00 0.00 0.00'
wdata(5) = 'End Kpoint_Path'
wdata(6) = 'bands_plot = .true.
iverbosity = 2
ephwrite=.true.
fsthick= 0.4
degaussw= 0.1
nsmear= 1
delta_smear = 0.04
degaussq = 0.5
nqstep= 500
eliashberg = .true.
laniso = .true.
limag = .true.
lpade = .true.
temps= 1.00
nsiter= 500
dvscf_dir = 'save'
nk1 = 18
nk2 = 18
nk3 = 1
nq1 = 9
nq2 = 9
nq3 = 1
mp_mesh_k = .true.
nkf1 = 20
nkf2 = 20
nkf3 = 1
nqf1 = 20
nqf2 = 20
nqf3 = 1
/

hpaudya1
Posts: 85
Joined: Tue Mar 21, 2017 7:11 pm
Affiliation:

Re: Error in routine epw_readin (1): reading input file

Post by hpaudya1 »

Hi yq_zhao,

The input file looks fine. I even double checked with epw-v5.3.1, it runs fine. I assume something is not correct in your scf and nscf calculation.
Could you tell us which version of the code are you using and provide your scf.in and nscf.in files?

Best,
Hari Paudyal

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