[Pw_forum] cannot remap grid on k-point list
Li yan-ling
ylli at theory.issp.ac.cn
Sat Apr 19 06:09:08 CEST 2008
Dear all users,
When I perform the el-ph interaction calculation, I meet a error as
follows in ph.out file.
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from lint : error # 91
cannot remap grid on k-point list
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
[3] MPI Abort by user Aborting program !
[3] Aborting program!
forrtl: error (76): IOT trap signal
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I search the mailing. But I can't find the methods to solve this error.
My input file as follows.
%%%The fit.in is
&control
calculation='scf'
restart_mode='from_scratch'
pseudo_dir = '../',
outdir='./tmp/'
prefix='mgb4'
/
&system
ibrav= 8, a = 3.562310106, b = 8.047763193, c = 3.29005963,nat= 20, ntyp= 2,
ecutwfc =28.0, ecutrho =300.0, occupations='smearing',smearing='mp',
degauss=0.03,la2F=.true.,
/
&electrons
conv_thr = 1.0d-12
mixing_beta = 0.7
/
ATOMIC_SPECIES
Mg 24.305 Mg.UPF
B 10.811 B.UPF
ATOMIC_POSITIONS angstrom
Mg 0.00000000 0.00000000 0.08164318
Mg 0.00000000 4.02388160 1.72667300
Mg 1.78115505 4.02388160 0.08164318
Mg 1.78115505 0.00000000 1.72667300
B 2.12172031 6.56075530 0.08171232
B 1.28305471 6.28121132 1.72679415
B 2.12172031 2.53687371 1.72674204
B 1.28305471 2.25732972 0.08176433
B 1.44058974 1.48700801 0.08171232
B 2.27925540 1.76655176 1.72679415
B 1.44058974 5.51088949 1.72674204
B 2.27925540 5.79043347 0.08176433
B 0.34056526 5.51088949 0.08171232
B 3.06420976 5.79043347 1.72679415
B 0.34056526 1.48700801 1.72674204
B 3.06420976 1.76655176 0.08176433
B 3.22174484 2.53687371 0.08171232
B 0.49810035 2.25732972 1.72679415
B 0.49810035 6.28121132 0.08176433
K_POINTS {automatic}
16 8 16 0 0 0
%%%%
%%The scf.in is
......
......
K_POINTS {automatic}
8 4 8 0 0 0
%%%%%%%%
The ph.in is
Electron-phonon coefficients
&inputph
tr2_ph=1.0d-13,
prefix='mgb4',
fildvscf='geh4dv',
amass(1)=24.305,amass(2)=10.811,
outdir='./tmp/',
fildyn='mgb4.dyn',
elph=.true.,
trans=.true.,
ldisp=.true.,
nq1=4,nq2=2,nq3=4
/
%%%%%%%%%%%%%%%%%%%%%%%%
All suggestions are welcome. Thanks a lot.
Yanling Li,
Institute of solid states physics,CAS, China
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