Hi, When I run my EPW input calculation, I get the following error.
Reading data about k-point neighbours
- All neighbours are found
AMN
k points = 1210 in 64 pools
1 of 19 on ionode
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Error in routine calbec (3):
size mismatch
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stopping ...
There was a solution proposed previously in this forum for a similar error, and I tried a few things, but I was not able to rectify the issue. Any help with this greatly appreciated. I am attaching my scf, nscf and epw1 input files for reference.
nscf.in
&CONTROL
calculation = 'nscf' ,
outdir = './' ,
pseudo_dir = '../' ,
prefix = 'ScB' ,
/
&SYSTEM
ibrav = 4,
celldm(1) = 5.949651097,
celldm(3) = 1.116979310,
nat= 3 ,
ntyp = 2,
ecutwfc = 50,
occupations='smearing',
smearing = 'gaussian',
degauss = 0.01,
nbnd = 12
/
&ELECTRONS
mixing_beta = 0.7 ,
diagonalization= 'david' ,
/
ATOMIC_SPECIES
Sc 44.9559 Sc.pbe-spn-kjpaw_psl.0.2.3.UPF
B 10.8110 B_pbe_v1.01.uspp.F.UPF
ATOMIC_POSITIONS crystal
Sc 0.000000000 0.000000000 0.000000000
B 0.333333343 0.666666687 0.500000000
B 0.666666657 0.333333313 0.500000000
K_POINTS crystal
1210
0.00000000 0.00000000 0.00000000 8.264463e-04
0.00000000 0.00000000 0.10000000 8.264463e-04
0.00000000 0.00000000 0.20000000 8.264463e-04
0.00000000 0.00000000 0.30000000 8.264463e-04
0.00000000 0.00000000 0.40000000 8.264463e-04
epw.in
&INPUTEPW
prefix = 'ScB',
outdir = './'
dvscf_dir = '../phonon/save'
etf_mem = 0
elph = .true.
epbwrite = .true.
epbread = .false
epwwrite = .true.
epwread = .false.
wannierize = .true.
nbndsub = 7
bands_skipped = 'exclude_bands = 1-5'
num_iter = 300
dis_win_max = 17.489
dis_froz_max= 6.717
proj(1) = 'Sc:d'
proj(2) = 'B:p'
wannier_plot= .true.
wdata(1) = 'bands_plot = .true.'
wdata(2) = 'begin kpoint_path'
wdata(3) = 'G 0.000 0.000 0.000 A 0.000 0.000 0.500'
wdata(4) = 'A 0.000 0.000 0.500 H 0.667 0.333 0.500'
wdata(5) = 'H 0.667 0.333 0.500 K 0.667 0.333 0.000'
wdata(6) = 'K 0.667 0.333 0.000 G 0.000 0.000 0.000'
wdata(7) = 'G 0.000 0.000 0.000 M 0.500 0.000 0.000'
wdata(8) = 'M 0.500 0.000 0.000 L 0.500 0.000 0.000'
wdata(9) = 'L 0.500 0.000 0.000 H 0.667 0.333 0.500'
wdata(10) = 'end kpoint_path'
wdata(11) = 'bands_num_points = 20'
wdata(12) = 'dis_num_iter = 200'
wdata(13) = 'num_print_cycles = 10'
wdata(14) = 'conv_tol = 1E-12'
wdata(15) = 'conv_window = 4'
nkf1 = 11
nkf2 = 11
nkf3 = 10
nqf1 = 11
nqf2 = 11
nqf3 = 10
nk1 = 11
nk2 = 11
nk3 = 10
nq1 = 11
nq2 = 11
nq3 = 10
/
scf.in
&control
calculation = 'scf'
prefix='ScB',
pseudo_dir = '../',
outdir='./'
/
&system
ibrav = 4,
celldm(1) = 5.949651097,
celldm(3) = 1.116979310,
nat=3,
ntyp=2,
ecutwfc = 50,
occupations = 'smearing',
smearing = 'gaussian',
degauss = 0.010
/
&electrons
mixing_beta = 0.7
conv_thr = 1.0d-10
/
ATOMIC_SPECIES
Sc 44.9559 Sc.pbe-spn-kjpaw_psl.0.2.3.UPF
B 10.8110 B_pbe_v1.01.uspp.F.UPF
ATOMIC_POSITIONS crystal
Sc 0.000000000 0.000000000 0.000000000
B 0.333333343 0.666666687 0.500000000
B 0.666666657 0.333333313 0.500000000
K_POINTS {automatic}
11 11 10 0 0 0
Error in routine calbec (3):
Moderator: stiwari