Re: [Pw_forum] atomic position with crystal_sg

2017-04-24 Thread Tone Kokalj 
On Sat, 2017-04-22 at 13:54 +0530, Uttam Paliwal wrote:
> hi 
> 
> I am running the Si example given in PWgui-6.1. When I give space
> group 227 and atomic position 0 0 0 then Xcrysden is showing Simple
> FCC structure of Si while withoutspace group number the original file
> is showing diamond structure in xcrysden.

Xcrysden does not yet support the "crystal_sg" specification of
coordinates. Load the structure from the pw.x output instead.

Note, however, that you need to delete the "origin_choice = 2" from the
SYSTEM namelist or else the resulting structure is not diamond like.

Best regards, Tone Kokalj
-- 
J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia 
(tel: +386-1-477-3523 // fax: +386-1-251-9385)


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[Pw_forum] atomic position with crystal_sg

2017-04-22 Thread Uttam Paliwal 
hi

I am running the Si example given in PWgui-6.1. When I give space group 227
and atomic position 0 0 0 then Xcrysden is showing Simple FCC structure of
Si while withoutspace group number the original file is showing diamond
structure in xcrysden. Also the calculated energy is different. I am giving
here the input file for crystal_sg. Kindly suggest the corrections to
reproduce the results
i
Silicon
 &CONTROL
 calculation = 'scf' ,
restart_mode = 'from_scratch' ,
  outdir =
'/cygdrive/d/ESPRESSO-6.1/qe-6.1/PWgui-6.1/TMP/' ,
  pseudo_dir = '/cygdrive/d/AA_QE_Si/pseudo Si/' ,
  prefix = 'silicon' ,
 tstress = .true. ,
 tprnfor = .true. ,
 /
 &SYSTEM
   ibrav = 2,
   celldm(1) = 10.20,
 nat = 1,
ntyp = 1,
 ecutwfc = 18.0 ,
 ecutrho = 72.0 ,
 space_group = 227 ,
   origin_choice = 2 ,
 /
 &ELECTRONS
conv_thr = 1.0d-8 ,
 mixing_mode = 'plain' ,
 mixing_beta = 0.7 ,
 /
ATOMIC_SPECIES
   Si   28.08600  Si.pbe-rrkj.UPF
ATOMIC_POSITIONS crystal_sg
   Si  0.00.00.00  0  0
K_POINTS
10
   0.125000.125000.12500  1.0
   0.125000.125000.37500  3.0
   0.125000.125000.62500  3.0
   0.125000.125000.87500  3.0
   0.125000.375000.37500  3.0
   0.125000.375000.62500  6.0
   0.125000.375000.87500  6.0
   0.125000.625000.62500  3.0
   0.375000.375000.37500  1.0
   0.375000.375000.62500  3.0
-- 


thanks and regards
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