[Pw_forum] Slab relaxation

[Jiaye, Li]

Dear All

I met with a problem when I am trying to relax the geometry of MgO (001)
slab, the error message occured:

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     task #         0
     from  system_checkin      : error #         1
      ecutwfc out of range
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Therefore pw.x didn't work. But the test of the examples reported no
problem. I cannot figure out what's wrong with it, could anybody help me?
Thanks in advance.

This is my input file:
&CONTROL
 calculation = "relax" ,
 pseudo_dir = "/home/blade/jamesli/source/pwscf/espresso-4.0.3/pseudo" ,
 outdir = "/home/blade/temp-pwscf" ,
 etot_conv_thr = 1.D-4 ,
 forc_conv_thr = 1.D-3 ,
 nstep = 200 ,
/
&SYSTEM
 ibrav = 6 ,
 A = 4.2112 ,
 B = 4.2112 ,
 C = 17.1056 ,
 cosAB = 0 ,
 cosBC = 0 ,
 cosAC = 0 ,
 nat = 8,
 ntyp = 2,
 occupations = "tetrahedra" ,
 nspin = 2 ,
/
&ELECTRONS
 electron_maxstep = 100,
 conv_thr = 1.D-6 ,
/
ATOMIC_SPECIES
Mg  24.3050   Mg.pw91-np-van.UPF
O   15.9994   O.pw91-van_ak.UPF
ATOMIC_POSITIONS
Mg    0.00000   0.50000   0.12309 1 1 1
Mg    0.00000   0.00000   0.00000 0 0 0
Mg    0.50000   0.50000   0.00000 0 0 0
Mg    0.50000   0.00000   0.12309 1 1 1
O     0.50000   0.00000   0.00000 0 0 0
O     0.50000   0.50000   0.12309 1 1 1
O     0.00000   0.00000   0.12309 1 1 1
O     0.00000   0.50000   0.00000 0 0 0
K_POINTS {automatic}
2 2 1 0 0 0


-- 
Sincerely

Jiaye Li



==============================================
Li, Jiaye

M.S. in designing and developing novel materials

Research experience:
*ALD precursor. ie. Metal complexes
*Surface modification. ie. Indium tin oxide, SiO2
*Gas storage and adsorption. ie. Ionic Liquids

Skills:
*ab-initial method, DFT simulation and Force Field simulation

Please contact me at:
1. jameslipd at gmail.com  or
2. jameslibd at gmail.com

==============================================
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20081120/af05df22/attachment.html>