[Pw_forum] optimization of any structure
Prasenjit Ghosh
prasenjit.jnc at gmail.com
Wed Jul 30 09:57:54 CEST 2008
Dear Sathya,
I have no experience in using 'vc-relax'.......so I can't help you out on
this. Either you wait for other people's comments or you can search the pw
forum mailing list. There were discussions regarding this earlier in this
forum. I said its tricky because you need to choose different parameters
correctly to reach the minima quickly and correctly. What I would suggest is
to play around with different parameters for some small system and
understand how they affects the calculation. Later you can go for production
run.
Prasenjit.
2008/7/30 sathya subramanyan <sathya_sheela1985001 at rediffmail.com>
>
> 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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--
PRASENJIT GHOSH,
POST-DOC,
ROOM NO: 265, MAIN BUILDING,
CM SECTION, ICTP,
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