Hi,
to get the shear modulus i performed some simulations with a monoclinic
silicon lattice. I simulated with different angles.
For celldm(4)=0.004 or celldm(4)=0.002 it works, but if i set
celldm(4)=0.003 i get the following error
--
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from davcio : error # 99
error while reading from file
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from davcio : error # 99
error while reading from file
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
--
an here is my input file:
--
&control
calculation='scf'
prefix='silicon',
pseudo_dir='/home/joerg/espresso-4.3.1/pseudo'
outdir = '/home/joerg/scratch',
tstress=.true.
disk_io='none'
/
&system
ibrav= 12, celldm(1) =10.334309, celldm(2)=1.0, celldm(3)=1.00,
celldm(4)=0.003, nat= 8, ntyp= 1, ecutwfc = 50.0,ecutrho=500.0
/
&electrons
diagonalization='cg'
mixing_mode='plain'
/
&ions
/
&cell
/
ATOMIC_SPECIES
Si 28.086 Si.pbe-n-van.UPF
ATOMIC_POSITIONS
Si 0.00 0.00 0.00
Si 0.25 0.25 0.25
Si 0.50 0.50 0.00
Si 0.75 0.75 0.25
Si 0.50 0.00 0.50
Si 0.75 0.25 0.75
Si 0.00 0.50 0.50
Si 0.25 0.75 0.75
K_POINTS automatic
15 15 15 0 0 0
--
Do you have any idea what the problem could be?
Thx,
J?rg
--
J?rg Buchwald
Leibniz-Institut fuer Oberflaechenmodifizierung e.V.
Permoserstrasse 15
04318 Leipzig
GERMANY
