[Pw_forum] an error during running pw input of zigzag nanotube
meisam aghtar
meisam_a84 at yahoo.com
Wed Nov 28 06:52:19 CET 2007
Hi
first
thanks hande Hande Ustunel for your response
second
I have a problem during running the pw input for a (5,0) nanotube.
&CONTROL
calculation = 'scf' ,
restart_mode = 'restart' ,
outdir = '/home/meisam/projhe/5-0/apoint/scratch/' ,
pseudo_dir = '/home/meisam/espresso-3.1.1/pseudo/' ,
prefix = 'cnt-scf' ,
/
&SYSTEM
ibrav = 4,
celldm(1) = 20,
celldm(3) = 0.282460,
nat = 20,
ntyp = 1,
ecutwfc = 30 ,
/
&ELECTRONS
/
ATOMIC_SPECIES
C 12.00000 C.pz-vbc.UPF
ATOMIC_POSITIONS angstrom
C 1.957217600 0.000000000 0.000000000
C 1.583422300 1.150423600 0.710000000
C 0.604813500 1.861424500 0.000000000
C -0.604813500 1.861424500 0.710000000
C -1.583422300 1.150423600 0.000000000
C -1.957217600 0.000000000 0.710000000
C -1.583422300 -1.150423600 0.000000000
C -0.604813500 -1.861424500 0.710000000
C 0.604813500 -1.861424500 0.000000000
C 1.583422300 -1.150423600 0.710000000
C 1.583422300 1.150423600 2.130000000
C 0.604813500 1.861424500 2.840000000
C -0.604813500 1.861424500 2.130000000
C -1.583422300 1.150423600 2.840000000
C -1.957217600 0.000000000 2.130000000
C -1.583422300 -1.150423600 2.840000000
C -0.604813500 -1.861424500 2.130000000
C 0.604813500 -1.861424500 2.840000000
C 1.583422300 -1.150423600 2.130000000
C 1.957217600 0.000000000 2.840000000
K_POINTS automatic
1 1 14 1 1 1
error :
Self-consistent Calculation
iteration # 1
ecut= 30.00 ryd beta=0.70
Davidson diagonalization with overlap
IOS = 36
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from davcio : error # 10
i/o error in davcio
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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