<P>
<BR>
Dear Dr. Prasenjit,<BR>
Thank you so much for your reply and the link.<BR>
I'm doing the vc-relax calculation but it has been running for more than 36 hours.Is this why you have mentioned that vc-relax is tricky ? I have attached the I/P file for reference and if you could please take a look at it.<BR>
I'm also trying the manual relaxation and will let you know the status of my results.<BR>
<BR>
INPUT FILE FOR VC-RELAX<BR>
<BR>
&CONTROL<BR>
calculation = "vc-relax" ,<BR>
restart_mode = 'from_scratch' ,<BR>
outdir='/home/413107002/tmp/' ,<BR>
pseudo_dir = '/home/413107002/espresso-4.0.1/pseudo' ,<BR>
nstep = 1000 ,<BR>
etot_conv_thr = 1.0E-10 ,<BR>
forc_conv_thr = 1.0D-10 ,<BR>
dt = 150 ,<BR>
/<BR>
&SYSTEM<BR>
ibrav = 6 ,<BR>
celldm(1)=7.373 ,<BR>
celldm(3)=1.065,<BR>
nat = 5 , <BR>
ntyp = 3 , <BR>
ecutwfc = 30.0,<BR>
ecutrho = 300.0 , <BR>
occupations = 'fixed' ,<BR>
degauss = 0.00 , <BR>
/<BR>
&ELECTRONS <BR>
conv_thr = 1.0d-10 , <BR>
diagonalization = 'david' , <BR>
/<BR>
&IONS<BR>
ion_dynamics = 'damp'<BR>
/<BR>
&CELL<BR>
cell_dynamics = 'damp-w' ,<BR>
<BR>
/<BR>
ATOMIC_SPECIES<BR>
Pb 207.2 Pb.vdb.UPF<BR>
Ti 47.867 Ti.vdb.UPF<BR>
O 15.9994 O.vdb.UPF<BR>
ATOMIC_POSITIONS <BR>
Pb 0.000 0.000 0.000<BR>
Ti 0.500 0.500 0.538<BR>
O 0.500 0.000 0.612<BR>
O 0.000 0.500 0.612<BR>
O 0.500 0.500 0.117<BR>
K_POINTS {automatic} <BR>
4 4 4 1 1 1 <BR>
<BR>
Thanking you,
</P>
SATHYA SHEELA.S
<br>
Grad. Student
<br>
Department of Physics
<br>
National Institute of Technology
<br>
Tiruchirapalli - 620015
<br>
India<br><br>
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