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 <fec...@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-boun...@zeus.theochem.tuwien.ac.at [ > wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Muhammad Sajjad [ > sajja...@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. > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > -- Kind Regards Muhammad Sajjad Post Doctoral Fellow KAUST, KSA.
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