[Pw_forum] Slab relaxation
Jiaye, Li
jameslipd at gmail.com
Thu Nov 20 14:40:14 CET 2008
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
==============================================
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