[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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