EPW Forum

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_calculation. But epw calculation stops at :
===================================================================
irreducible q point # 8
===================================================================
Symmetries of small group of q: 1
Number of q in the star = 12
List of q in the star:
1 0.142857143 -0.412393050 0.000000000
2 0.142857143 0.412393050 0.000000000
3 0.285714286 0.329914440 0.000000000
4 -0.428571429 0.082478610 0.000000000
5 -0.428571429 -0.082478610 0.000000000
6 0.428571429 0.082478610 0.000000000
7 -0.142857143 0.412393050 0.000000000
8 -0.142857143 -0.412393050 0.000000000
9 -0.285714286 -0.329914440 0.000000000
10 0.428571429 -0.082478610 0.000000000
11 -0.285714286 0.329914440 0.000000000
12 0.285714286 -0.329914440 0.000000000


In irreducible q point #8 , there are number of q in the star = 12, and that is yet to be solved. Before this, in irreducible q point #7 it has solve upto :
Dyn mat calculated from ifcs
q( 38 ) = ( 0.1428571 0.5773503 0.0000000 )
q( 39 ) = ( -0.5714286 -0.1649572 0.0000000 )
q( 40 ) = ( 0.4285714 -0.4123930 0.0000000 )
q( 41 ) = ( -0.4285714 -0.4123930 0.0000000 )
q( 42 ) = ( -0.1428571 -0.5773503 0.0000000 )
q( 43 ) = ( -0.4285714 0.4123930 0.0000000 ).


The total q-points goes to 43+12=55 which is a higher number than 49.



Please reply if you need any input file or other details

Hi,

Could you please share your inputs for pw, ph, and epw? I want to reproduce your problem and find the solution.

Best,
Hari Paudyal

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)=2.5898137248 ,
nat=2,
ntyp=1,
ecutwfc=46.0 ,
input_dft='PBE' ,
occupations='smearing',
smearing='fermi-dirac',
degauss=0.002000 ,
/
&ELECTRONS
diagonalization='david',
conv_thr=1d-7,
mixing_mode='plain',
mixing_beta=0.300d0,
/
ATOMIC_SPECIES
Si 28.085500 Si.pbe-mt_fhi.UPF

ATOMIC_POSITIONS (crystal)
Si 0.166666600 0.833333400 0.810839884
Si 0.833333001 0.166666600 0.855826238

K_POINTS {automatic}
11 11 1 0 0 0
CELL_PARAMETERS bohr
7.2967639678000005 0.00000000 0.00000000
-3.6483819839000002 6.319182961533738 0.00000000
0.0000000000 0.00000000 18.8972594706154240
::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::
ph_calc
--
&inputph
recover = .true.
prefix = 'si',
fildyn = 'si.dyn',
!alpha_mix =0.3
fildvscf = 'dvscf'
ldisp = .true.,
!epsil = .true.,
nq1=7,
nq2=7,
nq3=1,
tr2_ph = 1.0d-16,
/
:::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::
epw_input
--
&inputepw
prefix = 'si',
amass(1) = 28.0855
outdir = './'

elph = .true.
kmaps = .false.
! kmaps = .true.
epbwrite = .true.
epbread = .false.
epwwrite = .true.
epwread = .false.

efermi_read = .true.
fermi_energy = -1.1597 !ev -0.9836
nbndsub = 8 !! Number of wannier functions to utilize.
!nbndskip = 0

wannierize = .true.
num_iter = 50000 !!!! keep this high, more iteration are needed some time to converge spread
dis_win_max = 17.0d0
dis_win_min = -25
dis_froz_max = -1.5d0
dis_froz_min = -2.5d0
proj(1) = 'si:sp3'
!system_2d = .true.
wdata(1) = 'bands_plot = .true.'
wdata(2) = 'begin kpoint_path'
wdata(3) = 'G 0.0 0.0 0.0 M 0.5 -0.5 0.0'
wdata(4) = 'M 0.5 -0.5 0.0 K 0.667 -0.333 0.0'
wdata(5) = 'K 0.667 -0.333 0.00 G 0.00 0.0 0.0'
!wdata(6) = 'G 0.0 0.0 0.0 A 0.0 0.0 0.5'
wdata(6) = 'end kpoint_path'
wdata(7) = 'bands_plot_format = xmgr'
wdata(8)='guiding_centres=T'
wdata(9)='num_print_cycles = 50'
wdata(10)='conv_window = 3'
wdata(11)='dis_num_iter = 100000'
wdata(12)='dis_mix_ratio = 0.5d0'
wdata(13)='dis_conv_tol=1e-10',
wdata(14)='dis_conv_window=3',
wdata(15)='conv_tol=1e-14',
wdata(16)='search_shells=50',
iverbosity = 0
elecselfen = .true. !! this flag if true will give u tau
!phonselfen = .true.
!a2f = .true.


lifc=.true.,
asr_typ='crystal'

fsthick = 2 ! eV
eptemp = 300.0 ! K
dvscf_dir = '../phonons/save'
filkf = './band.dat'
nqf1 = 42
nqf2 = 42
nqf3 = 1

nk1 = 14
nk2 = 14
nk3 = 1

nq1 = 7
nq2 = 7
nq3 = 1

/
8 cartesian
0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00
0.000000000000000E+00 0.164957219768464E+00 0.000000000000000E+00
0.000000000000000E+00 0.329914439536929E+00 0.000000000000000E+00
0.000000000000000E+00 0.494871659305393E+00 0.000000000000000E+00
0.142857142857143E+00 0.247435829652697E+00 0.000000000000000E+00
0.142857142857143E+00 0.412393049421161E+00 0.000000000000000E+00
0.142857142857143E+00 0.577350269189626E+00 0.000000000000000E+00
0.285714285714286E+00 0.494871659305393E+00 0.000000000000000E+00