[Wien] Fwd: Strain

[Fecher, Gerhard]

but your structure becomes tetragonal
you should reset the symmetry operations to (generate) to be recalculated during initialisation 


Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."

====================================
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden
________________________________________
Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Muhammad Sajjad [sajjadpu at gmail.com]
Gesendet: Freitag, 4. Dezember 2015 15:08
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Fwd: Strain

I am sorry having no idea about it. Simply I used optimized structure and increased a by a0*1.001 and decreased b & c by keeping lattice type F. Then run init_lapw -b.

On Fri, Dec 4, 2015 at 4:51 PM, Fecher, Gerhard <fecher at uni-mainz.de<mailto:fecher at uni-mainz.de>> wrote:
you applied a tetragonal distortion along x
but how did you manage that you still have 48 symmetry operations ?

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."

====================================
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden
________________________________________
Von: wien-bounces at zeus.theochem.tuwien.ac.at<mailto:wien-bounces at zeus.theochem.tuwien.ac.at> [wien-bounces at zeus.theochem.tuwien.ac.at<mailto:wien-bounces at zeus.theochem.tuwien.ac.at>] im Auftrag von Muhammad Sajjad [sajjadpu at gmail.com<mailto:sajjadpu at gmail.com>]
Gesendet: Freitag, 4. Dezember 2015 14:04
An: wien
Betreff: [Wien] Fwd: Strain

Dear All
I got Si structure from wien2k examples and after optimization it is
SILICON
F   LATTICE,NONEQUIV.ATOMS:  1
MODE OF CALC=RELA unit=ang
 10.305626 10.305626 10.305626 90.000000 90.000000 90.000000
ATOM   1: X=0.12500000 Y=0.12500000 Z=0.12500000
          MULT= 2          ISPLIT= 2
       1: X=0.87500000 Y=0.87500000 Z=0.87500000
Si         NPT=  781  R0=0.00010000 RMT= 2.22        Z: 14.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
  48      NUMBER OF SYMMETRY OPERATIONS

mBJLDA gives band gap of 1.19 eV (perfect).

 Now I apply strain (0.1 %) and structure is

SILICON
F   LATTICE,NONEQUIV.ATOMS:  1
MODE OF CALC=RELA unit=ang
 10.315932 10.300477 10.300477 90.000000 90.000000 90.000000
ATOM  -1: X=0.12500000 Y=0.12500000 Z=0.12500000
          MULT= 2          ISPLIT=-2
      -1: X=0.87500000 Y=0.87500000 Z=0.87500000
Si         NPT=  781  R0=0.00010000 RMT= 2.22        Z: 14.0
LOCAL ROT MATRIX:    0.0000000 0.0000000 1.0000000
                     1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
  48      NUMBER OF SYMMETRY OPERATIONS
This time band structure (attached herewith) is very different and Si is metal.
Kindly guide me whether I am apply strain in right way or not? Band Structure is

Kind Regards
Muhammad Sajjad
Post Doctoral Fellow
KAUST, KSA.
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--
Kind Regards
Muhammad Sajjad
Post Doctoral Fellow
KAUST, KSA.