[Wien] Optimization of orthorhombic and monoclinic structure.
Ramsewak Kashyap
kashyaprs89 at gmail.com
Thu Sep 24 10:16:30 CEST 2020
Dear sir,
Thank you very much for these nice suggestions. I will go through the
different .scf files and check the variation in EFG with their Parameters.
With regards,
Ramsewak
Applied Nuclear Physics Division
Saha Institute of Nuclear Physics
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On Mon, Sep 21, 2020 at 12:48 PM Ramsewak Kashyap <kashyaprs89 at gmail.com>
wrote:
> 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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