[Wien] Optimization of orthorhombic and monoclinic structure.
Ramsewak Kashyap
kashyaprs89 at gmail.com
Mon Sep 21 09:18:25 CEST 2020
Dear sir,
Thank you for drawing this origin shift to my attention. Regarding the
First query, I have compared both two method viz. Vol > b/a > c/a and 3-D
variation. I have found the following results :
A) Taking 27 structure variation with 1% change (3D variation option)-
TiNi_without_vol optimization :
a=7.804420 bohr ; 4.129921208 Ang
b=5.365367 bohr ; 2.839229944 Ang
c=8.727774 bohr ; 4.6185391018 Ang
TiNi_after_vol optimization :
a = 7.884109 bohr ; 4.172090810 Ang
b = 5.294220 bohr ; 2.801580573 Ang
c = 8.839241 bohr; 4.677524898 Ang
B) With Vol > b/a > c/a optimization :
Value of A is = 8.16927 bohr ; 4.32299 Ang
Value of B is = 5.13974 bohr ; 2.71984 Ang
Value of C is = 8.77242 bohr ; 4.64217 Ang
1. Which one should be taken as optimized parameters?
2. How much this parameter difference affects EFG calculation i.e.
sensitivity of EGF calculation??
With regards,
Ramsewak
Applied Nuclear Physics Division
Saha Institute of Nuclear Physics
On Fri, Sep 18, 2020 at 2:37 PM Ramsewak Kashyap <kashyaprs89 at gmail.com>
wrote:
> 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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>
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