[Pw_forum] calculation crash
lan haiping
lanhaiping at gmail.com
Thu Mar 22 13:53:38 CET 2007
Hi,All.
When i tried to perform a relaxation calculation with pw.x, it return a
CRASH to me with information below:
"
task # 0
from fft_dlay_set : error # 7
inconsistent number of sticks "
I then digged forum and mannual , donot find any solution to this error .
would you please give me some hints and helps ?
the input file is below :
&control
calculation='relax',
restart_mode='from_scratch',
prefix='ramman'
pseudo_dir = '/home/haiping/espresso/pseudo/',
outdir='/home/haiping/tmp/',
etot_conv_thr =1.0D-4,
forc_conv_thr =1.0D-3
/
&system
ibrav = 12, celldm(1) = 8.4659764124291126,celldm(2)=1.00000,
celldm(3)=0.90841517857142851,celldm(4)=-0.48439283090427787,
nat= 12, ntyp= 3,
ecutwfc = 32.0,ecutrho=300.0,
occupations ='smearing',
degauss= 0.03 ,
smearing='mv',
/
&electrons
diagonalization='david',
mixing_mode='plain',
mixing_beta = 0.3,
conv_thr = 1.0d-10,
/
&IONS
ion_dynamics='bfgs',
pot_extrapolation='atomic',
wfc_extrapolation='none',
/
ATOMIC_SPECIES
C 12.00 C.pbe-rrkjus.UPF
N 14.00674 N.pbe-rrkjus.UPF
..................
Regards,
h.p
--
Hai-Ping Lan
Department of Electronics ,
Peking University , Bejing, 100871
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