[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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20070322/ee1a8efd/attachment.html>


More information about the users mailing list