readmat_shuffle2 (1): inconsistent data
Posted: Fri Mar 02, 2018 10:25 am
Dear all,
during an EPW run I was unable to overcome the following issue:
I made sure that the q points in the EPW file are exactly the same as the q points in the phonon (ph.x) out file, e.g.
translates to
Is there any other place during the calculation where this might come into effect? nscf was performed on a regular 6x6x6 grid and wannierization works like a charm.
Seems like epw does not like me, every day another problem...
Best,
Chris
during an EPW run I was unable to overcome the following issue:
Code: Select all
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine readmat_shuffle2 (1):
inconsistent data
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%I made sure that the q points in the EPW file are exactly the same as the q points in the phonon (ph.x) out file, e.g.
Code: Select all
Dynamical matrices for ( 6, 6, 6) uniform grid of q-points
( 16q-points):
N xq(1) xq(2) xq(3)
1 0.000000000 0.000000000 0.000000000
2 -0.166666667 0.166666667 -0.166666667
3 -0.333333333 0.333333333 -0.333333333
4 0.500000000 -0.500000000 0.500000000
5 0.000000000 0.333333333 0.000000000
6 -0.166666667 0.500000000 -0.166666667
7 0.666666667 -0.333333333 0.666666667
8 0.500000000 -0.166666667 0.500000000
9 0.333333333 0.000000000 0.333333333
10 0.000000000 0.666666667 0.000000000
11 0.833333333 -0.166666667 0.833333333
12 0.666666667 -0.000000000 0.666666667
13 0.000000000 -1.000000000 0.000000000
14 0.666666667 -0.333333333 1.000000000
15 0.500000000 -0.166666667 0.833333333
16 -0.333333333 -1.000000000 0.000000000translates to
Code: Select all
--
&inputepw
prefix = 'MgO'
!amass(1) = 24.30500
!amass(2) = 15.99900
outdir = './'
etf_mem = 0
iverbosity = 0
elph = .true.
epbwrite = .true.
epbread = .false.
epwwrite = .true.
epwread = .false.
wannierize = .true.
nbndsub = 8
nbndskip = 0
num_iter = 300
iprint = 2
dis_win_max = 12
dis_froz_min= 0
dis_froz_max= 10
proj(1) = 'O:s;p'
proj(2) = 'Mg:s;p'
wdata(1) = 'bands_plot = .true.'
wdata(2) = 'begin kpoint_path'
wdata(3) = 'L 0.50 0.50 0.50 G 0.0 0.0 0.0'
wdata(4) = 'G 0.00 0.00 0.00 X 0.5 0.5 0.0'
wdata(5) = 'end kpoint_path'
wdata(6) = 'write_hr=.true.'
wdata(7) = 'write_hr_diag = .true.'
elecselfen = .false.
phonselfen = .true.
a2f = .false.
specfun_el = .false.
specfun_ph = .false.
wmin_specfun = -4
wmax_specfun = 1
nw_specfun = 101
band_plot = .true.
! lifc = .true.
asr_typ = 'simple'
lpolar = .true.
!shortrange = .true.
!efermi_read = .true.
!fermi_energy = 8.3851
parallel_k = .true.
parallel_q = .false.
fsthick = 3 ! eV
eptemp = 0.10 ! K (same as PRB 76, 165108)
degaussw = 0.1 ! eV
dvscf_dir = '../01/save'
filukk = './mgofe.ukk'
filqf = 'meshes/path.dat'
!filkf = 'meshes/path.dat'
!rand_q = .true.
!rand_nq = 1000000
!rand_k = .true.
!rand_nk = 1000000
nkf1 = 50
nkf2 = 50
nkf3 = 50
nk1 = 6
nk2 = 6
nk3 = 6
nq1 = 6
nq2 = 6
nq3 = 6
/
16 cartesian
0.0000000 0.0000000 0.0000000
-0.1666667 0.1666667 -0.1666667
-0.3333333 0.3333333 -0.3333333
0.5000000 -0.5000000 0.5000000
0.0000000 0.3333333 0.0000000
-0.1666667 0.5000000 -0.1666667
0.6666667 -0.3333333 0.6666667
0.5000000 -0.1666667 0.5000000
0.3333333 0.0000000 0.3333333
0.0000000 0.6666667 0.0000000
0.8333333 -0.1666667 0.8333333
0.6666667 0.0000000 0.6666667
0.0000000 -1.0000000 0.0000000
0.6666667 -0.3333333 1.0000000
0.5000000 -0.1666667 0.8333333
-0.3333333 -1.0000000 0.0000000 Is there any other place during the calculation where this might come into effect? nscf was performed on a regular 6x6x6 grid and wannierization works like a charm.
Seems like epw does not like me, every day another problem...
Best,
Chris
