[Wien] Optimization of orthorhombic and monoclinic structure.

Fri Sep 18 11:07:37 CEST 2020

Dear sir,
Thank you for providing the previous mail links having nice explanations. I
have found that the Fortran script "findMINcboa" for calculation of c/a
ratio has typographical error where volume is typed as ai*ai*ci instead of
ai*bi*ci.

I have another query: For Monoclinic structure I am facing a problem during
initialization.
-----------------------Initial structure----------------------------
HfO2
P   LATTICE,NONEQUIV.ATOMS:  3 14_P21/c
MODE OF CALC=RELA unit=bohr
  9.672941  9.768561 10.009879 90.000000 99.180000 90.000000
ATOM  -1: X=0.27640000 Y=0.45980000 Z=0.70740000
          MULT= 4          ISPLIT= 8
ATOM  -1:X= 0.72360000 Y=0.54020000 Z=0.29260000
ATOM  -1:X= 0.72360000 Y=0.95980000 Z=0.79260000
ATOM  -1:X= 0.27640000 Y=0.04020000 Z=0.20740000
Hf         NPT=  781  R0=0.00000500 RMT=    1.8700   Z: 72.000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -2: X=0.07090000 Y=0.16810000 Z=0.84380000
          MULT= 4          ISPLIT= 8
ATOM  -2:X= 0.92910000 Y=0.83190000 Z=0.15620000
ATOM  -2:X= 0.92910000 Y=0.66810000 Z=0.65620000
ATOM  -2:X= 0.07090000 Y=0.33190000 Z=0.34380000
O          NPT=  781  R0=0.00010000 RMT=    1.8200   Z:  8.000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -3: X=0.44640000 Y=0.74460000 Z=0.97960000
          MULT= 4          ISPLIT= 8
ATOM  -3:X= 0.55360000 Y=0.25540000 Z=0.02040000
ATOM  -3:X= 0.55360000 Y=0.24460000 Z=0.52040000
ATOM  -3:X= 0.44640000 Y=0.75540000 Z=0.47960000
O          NPT=  781  R0=0.00010000 RMT=    1.6800   Z:  8.000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
   0      NUMBER OF SYMMETRY OPERATIONS

----------------------------After accepting "Use struct-file generated by
sgroup?" ----
HfO2

P   LATTICE,NONEQUIV.ATOMS:  3 14 P21/c
MODE OF CALC=RELA unit=bohr

 10.009879  9.672941  9.768561 90.000000 90.000000 99.180000
ATOM   1: X=0.20740000 Y=0.77640000 Z=0.95980000
          MULT= 4          ISPLIT= 8
       1: X=0.29260000 Y=0.22360000 Z=0.45980000
       1: X=0.79260000 Y=0.22360000 Z=0.04020000
       1: X=0.70740000 Y=0.77640000 Z=0.54020000
Hf1        NPT=  781  R0=0.00000500 RMT=    1.8700   Z: 72.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM   2: X=0.34380000 Y=0.57090000 Z=0.66810000
          MULT= 4          ISPLIT= 8
       2: X=0.15620000 Y=0.42910000 Z=0.16810000
       2: X=0.65620000 Y=0.42910000 Z=0.33190000
       2: X=0.84380000 Y=0.57090000 Z=0.83190000
O 1        NPT=  781  R0=0.00010000 RMT=    1.8200   Z:  8.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM   3: X=0.47960000 Y=0.94640000 Z=0.24460000
          MULT= 4          ISPLIT= 8
       3: X=0.02040000 Y=0.05360000 Z=0.74460000
       3: X=0.52040000 Y=0.05360000 Z=0.75540000
       3: X=0.97960000 Y=0.94640000 Z=0.25540000
O 2        NPT=  781  R0=0.00010000 RMT=    1.8200   Z:  8.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
   4      NUMBER OF SYMMETRY OPERATIONS

----Here the lattice parameters are changed in cyclic order but atomic
positions are not. Should I have to accept the "Use struct-file generated
by sgroup?" or not.
I have read the previous answer of Peter sir,
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg11595.html
. I saw that it has "SPACE GROUP CONTAINS INVERSION" and I have to change
beta to gamma also. What should I do to get the correct atomic position
also??

With regards,
Ramsewak
Applied Nuclear Physics Division
Saha Institute of Nuclear Physics

On Thu, Sep 17, 2020 at 10:23 AM Gavin Abo <gsabo at crimson.ua.edu> wrote:

> Suggested reading:
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg08820.html
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20406.html
>
> On 9/16/2020 12:18 AM, Ramsewak Kashyap wrote:
>
> Dear Wien2k team/users,
>
> Which method is best for optimizing orthorhombic structure:
> i) option (6) "Vary A,B,C (3-D case)" or
> ii) optimization by volume > then> b/a > then > c/a .
>
> and for monoclinic also,  is this method applicable or not? If not then which one is most appropriate?
>
>
> With regards,
> Ramsewak
> Applied Nuclear Physics Division
> Saha Institute of Nuclear Physics
>
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