[Pw_forum] optimization of any structure

[sathya subramanyan]

Dear Dr. Prasenjit,
                    Thank you so much for your reply and the link.
                   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.
                   I'm also trying the manual relaxation and will let you know the status of my results.

INPUT FILE FOR VC-RELAX

&CONTROL
   calculation =   "vc-relax"   ,
   restart_mode = 'from_scratch' ,
   outdir='/home/413107002/tmp/' ,
   pseudo_dir = '/home/413107002/espresso-4.0.1/pseudo' ,
   nstep =  1000  ,
               etot_conv_thr = 1.0E-10  ,
               forc_conv_thr = 1.0D-10 ,
                          dt = 150 ,
 /
 &SYSTEM
   ibrav = 6 ,
   celldm(1)=7.373 ,
   celldm(3)=1.065,
    nat  = 5 , 
    ntyp  =  3 , 
    ecutwfc  = 30.0,
    ecutrho  =  300.0 , 
    occupations  =  'fixed' ,
    degauss  =  0.00 , 
 /
 &ELECTRONS 
                    conv_thr  =  1.0d-10  , 
             diagonalization   =   'david'   ,  
 /
 &IONS
   ion_dynamics = 'damp'
 /
 &CELL
   cell_dynamics = 'damp-w' ,

 /
ATOMIC_SPECIES
   Pb   207.2    Pb.vdb.UPF
   Ti   47.867   Ti.vdb.UPF
   O    15.9994  O.vdb.UPF
ATOMIC_POSITIONS 
Pb    0.000     0.000     0.000
Ti    0.500     0.500     0.538
O     0.500     0.000     0.612
O     0.000     0.500     0.612
O     0.500     0.500     0.117
K_POINTS {automatic} 
  4 4 4   1 1 1 

Thanking you,

SATHYA SHEELA.S
Grad. Student
Department of Physics 
National Institute of Technology
Tiruchirapalli - 620015 
India
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