EPW Forum

Hello every one,
I am having error in last step during the epw calculations.


this is the error in get
---------------------------------------------------------------------------------------------------------------------------------------------
Initializing Wannier90

kmesh_get_automatic
Error : examine the output/error files for details
---------------------------------------------------------------------------------------------------------------------------------------------------

Please assist me through.
Thank you.

I have encountered the same problem. Have you solved this problem? Can you give me your solution? Thank you very much!

Dear Rapunzel:

In order to identify the issue you encountered, we need more information on your calculations such as (1) all inputs of QE and EPW and (2) the version of EPW.

Sincerely,

H. Lee

Dear hlee:
Thanks for your reply. This question has puzzled me for a long time, and I would appreciate it if you could give me your opinion.
the version of EPW is 5.1.0. Here's my inputs of QE and EPW :

phonons_scf:
&control
calculation='scf'
restart_mode='from_scratch',
pseudo_dir = './pp',
outdir='./tmp',
prefix='rwu',
tstress = .true.
tprnfor = .true.
/
&system
ibrav = 0,
celldm(1) = 1.8897261249935,
nat = 4,
ntyp = 2,
ecutwfc = 43.0,
ecutrho = 325.0,
/
&electrons
diagonalization='david'
mixing_mode='plain'
conv_thr = 1.0e-8,
mixing_beta = 0.7,
/
ATOMIC_SPECIES
B 10.806 B.pbe.1.0.0.UPF
P 30.974 P.pbe.1.0.0.UPF
ATOMIC_POSITIONS (Angstrom)
B 0.928107142 1.607650042 1.700000048
B 3.712707281 0.000000000 1.700000048
P 0.000111384 0.000000000 1.700000048
P 2.784711599 1.607650042 1.700000048
K_POINTS (automatic)
15 15 1 0 0 0
CELL_PARAMETERS cubic
5.5692000389 0.0000000000 0.0000000000
0.0000000000 3.2153000832 0.0000000000
0.0000000000 0.0000000000 10.0000000000

ph.in
&inputph
tr2_ph=1.0d-12,
prefix='rwu',
outdir = './tmp',
ldisp=.true.,
nq1=5,nq2=5,nq3=1,
amass(1)=10.806,
amass(2)=30.974,
fildyn = 'rwu.dyn',
fildvscf='rwu.dvscf'
/

epw_nscf.in
&control
calculation = 'nscf',
pseudo_dir = './',
outdir = './',
prefix='rwu',
tprnfor=.true.
tstress=.true.
verbosity='high'
/
&system
ibrav = 0,
celldm(1) = 1.8897261249935,
nat = 4,
ntyp = 2,
ecutwfc = 43.0,
ecutrho = 325.0,
/
&electrons
diagonalization='david'
conv_thr = 1.0e-8
mixing_beta = 0.7
/
ATOMIC_SPECIES
B 10.806 B.pbe-n-kjpaw_psl.1.0.0.UPF
P 30.974 P.pbe-nl-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS (Angstrom)
B 0.928107142 1.607650042 1.700000048
B 3.712707281 0.000000000 1.700000048
P 0.000111384 0.000000000 1.700000048
P 2.784711599 1.607650042 1.700000048
K_POINTS crystal
225
0.00000000 0.00000000 0.00000000 4.444444e-03
0.00000000 0.06666667 0.00000000 4.444444e-03
0.00000000 0.13333333 0.00000000 4.444444e-03
0.00000000 0.20000000 0.00000000 4.444444e-03
0.00000000 0.26666667 0.00000000 4.444444e-03
0.00000000 0.33333333 0.00000000 4.444444e-03
0.00000000 0.40000000 0.00000000 4.444444e-03
0.00000000 0.46666667 0.00000000 4.444444e-03
0.00000000 0.53333333 0.00000000 4.444444e-03
0.00000000 0.60000000 0.00000000 4.444444e-03
0.00000000 0.66666667 0.00000000 4.444444e-03
0.00000000 0.73333333 0.00000000 4.444444e-03
.................

epw.in:
--
&inputepw
prefix ='rwu',
amass(1) = 10.806,
amass(2) = 30.974,
outdir = './'

elph = .true.
kmaps = .false.
epbwrite = .true.
epbread = .false.

etf_mem = 1
lpolar = .true.

epwwrite = .true.
epwread = .false.

nbndsub = 5
nbndskip = 0

wannierize = .true.
num_iter = 500
!dis_win_max = 11
!dis_froz_max= 11
proj(1) = 'random'
wdata(1) = 'bands_plot = .true.'
wdata(2) = 'begin kpoint_path'
wdata(3) = 'G 0.0 0.0 0.0 F 0.0 0.5 0.0'
wdata(4) = 'F 0.0 0.5 0.0 Q 0.0 0.5 0.5'
wdata(5) = 'Q 0.0 0.5 0.5 Z 0.0 0.0 0.5'
wdata(5) = 'Q 0.0 0.0 0.5 Z 0.0 0.0 0.0'
wdata(6) = 'end kpoint_path'
wdata(7) = 'bands_num_points = 100'


elecselfen = .false.
phonselfen = .false.
a2f = .false.


fsthick = 1.0
temps = 300.0
degaussw = 0.001
efermi_read = .true.
fermi_energy= -1.4928

dvscf_dir = '../bp_phono/tmp/save'
filqf = 'gan_band.qpt'
filkf = 'kpoints.qpt'

nk1 = 15
nk2 = 15
nk3 = 1
nq1 = 5
nq2 = 5
nq3 = 1

nkf1 = 25
nkf2 = 25
nkf3 = 1
/
18 cartesian
0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00
0.000000000000000E+00 0.000000000000000E+00 -0.499999999999868E-01
0.000000000000000E+00 0.777532402982192E-01 0.000000000000000E+00
0.000000000000000E+00 0.777532402982192E-01 -0.499999999999868E-01
0.000000000000000E+00 -0.155506480596438E+00 0.000000000000000E+00
0.000000000000000E+00 -0.155506480596438E+00 -0.499999999999868E-01
0.448897504585439E-01 0.000000000000000E+00 0.000000000000000E+00
0.448897504585439E-01 0.000000000000000E+00 -0.499999999999868E-01
0.448897504585439E-01 0.777532402982192E-01 0.000000000000000E+00
0.448897504585439E-01 0.777532402982192E-01 -0.499999999999868E-01
0.448897504585439E-01 -0.155506480596438E+00 0.000000000000000E+00
0.448897504585439E-01 -0.155506480596438E+00 -0.499999999999868E-01
-0.897795009170877E-01 0.000000000000000E+00 0.000000000000000E+00
-0.897795009170877E-01 0.000000000000000E+00 -0.499999999999868E-01
-0.897795009170877E-01 0.777532402982192E-01 0.000000000000000E+00
-0.897795009170877E-01 0.777532402982192E-01 -0.499999999999868E-01
-0.897795009170877E-01 -0.155506480596438E+00 0.000000000000000E+00
-0.897795009170877E-01 -0.155506480596438E+00 -0.499999999999868E-01

Thanks for your help!

Sincerely

Rapunzel

Dear Rapunzel:

---------------------------------------------------------------------------------------------------------------------------------------------
Initializing Wannier90

kmesh_get_automatic
Error : examine the output/error files for details
---------------------------------------------------------------------------------------------------------------------------------------------------

If you encountered the error above, it is related to Wannier90, not EPW.
I guess that there are some issues with generating b vectors.

Added after my first post
I would suggest you to look at the Wannier90 output/error files (*.wout, *.werr) in your working directory.

Sincerely,

H. Lee