[Pw_forum] question about vc-relax

[Bipul Rakshit]

Dear Paulatto
scsb.vc-relax.in is my initial input file and scsb.vc-relax1.in my
next input file, in which i use ibrav=0

>From the first input file i got the following results


          total   stress  (Ry/bohr**3)                   (kbar)     P=   -0.32
  -0.00000219   0.00000000   0.00000000         -0.32      0.00      0.00
   0.00000000  -0.00000219  -0.00000000          0.00     -0.32     -0.00
   0.00000000  -0.00000000  -0.00000219          0.00     -0.00     -0.32


     bfgs converged in   9 scf cycles and   2 bfgs steps

     End of BFGS Geometry Optimization

     Final enthalpy =    -290.2578578224 Ry
     new unit-cell volume =    341.40915 a.u.^3 (    50.59162 Ang^3 )

CELL_PARAMETERS (alat)
  -0.499531821  -0.000000000   0.499531821
   0.000000000   0.499531821   0.499531821
  -0.499531821   0.499531821  -0.000000000

ATOMIC_POSITIONS (crystal)
Sc       0.000000000   0.000000000  -0.000000000
Sb       0.500000000   0.500000000   0.500000000


and then i made the second input file (scsb.vc-relax1.out).
So just suggest me how to prepare the second input file?
regards
Bipul


On 1/2/09, Lorenzo Paulatto <> wrote:
> On Fri, 02 Jan 2009 14:52:10 +0100, Bipul Rakshit <bipulrr at gmail.com> wrote:
>> getting relaxed cell volume, CELL_PARAMETER AND relaxed atomic position
>> ...
>> But this is not the case. The pressure changes to some other value
>> (-10.38 kbar).
>
> Dear Bipul,
> if you had not used ibrav=0 in the initial input file, reconstructiong input
> cell parameters from the output can be a bit tricky, please double check it.
> Otherwise provide more detail so we can take a more educated guess.
>
> regards
>
>
> --
> Lorenzo Paulatto
> SISSA  &  DEMOCRITOS (Trieste)
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-- 
Bipul Rakshit
PhD Student,
Barkatullah University,
Bhopal 462026,
MP, India
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