subject:"\[Wien\] Optimization of orthorhombic and monoclinic structure."

Re: [Wien] Optimization of orthorhombic and monoclinic structure.

2020-09-24 Thread Ramsewak Kashyap

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 
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 
> 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 90.00 99.18 90.00
>> ATOM  -1: X=0.2764 Y=0.4598 Z=0.7074
>>   MULT= 4  ISPLIT= 8
>> ATOM  -1:X= 0.7236 Y=0.5402 Z=0.2926
>> ATOM  -1:X= 0.7236 Y=0.9598 Z=0.7926
>> ATOM  -1:X= 0.2764 Y=0.0402 Z=0.2074
>> Hf NPT=  781  R0=0.0500 RMT=1.8700   Z: 72.000
>> LOCAL ROT MATRIX:1.000 0.000 0.000
>>  0.000 1.000 0.000
>>  0.000 0.000 1.000
>> ATOM  -2: X=0.0709 Y=0.1681 Z=0.8438
>>   MULT= 4  ISPLIT= 8
>> ATOM  -2:X= 0.9291 Y=0.8319 Z=0.1562
>> ATOM  -2:X= 0.9291 Y=0.6681 Z=0.6562
>> ATOM  -2:X= 0.0709 Y=0.3319 Z=0.3438
>> O  NPT=  781  R0=0.0001 RMT=1.8200   Z:  8.000
>> LOCAL ROT MATRIX:1.000 0.000 0.000
>>  0.000 1.000 0.000
>>  0.000 0.000 1.000
>> ATOM  -3: X=0.4464 Y=0.7446 Z=0.9796
>>   MULT= 4  ISPLIT= 8
>> ATOM  -3:X= 0.5536 Y=0.2554 Z=0.0204
>> ATOM  -3:X= 0.5536 Y=0.2446 Z=0.5204
>> ATOM  -3:X= 0.4464 Y=0.7554 Z=0.4796
>> O  NPT=  781  R0=0.0001 RMT=1.6800   Z:  8.000
>> LOCAL ROT MATRIX:1.000 0.000 0.000
>>  0.000 1.000 0.000
>>  0.000 0.000 1.000
>>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 90.00 90.00 99.18
>> ATOM   1: X=0.2074 Y=0.7764 Z=0.9598
>>   MULT= 4  ISPLIT= 8
>>1: X=0.2926 Y=0.2236 Z=0.4598
>>1: X=0.7926 Y=0.2236 Z=0.0402
>>1: X=0.7074 Y=0.7764 Z=0.5402
>> Hf1NPT=  781  R0=0.0500 RMT=1.8700   Z: 72.0
>> LOCAL ROT MATRIX:1.000 0.000 0.000
>>  0.000 1.000 0.000
>>  0.000 0.000 1.000
>> ATOM   2: X=0.3438 Y=0.5709 Z=0.6681
>>   MULT= 4  ISPLIT= 8
>>2: X=0.1562 Y=0.4291 Z=0.1681
>>2: X=0.6562 Y=0.4291 Z=0.3319
>>2: X=0.8438 Y=0.5709 Z=0.8319
>> O 1NPT=  781  R0=0.0001 RMT=1.8200   Z:  8.0
>> LOCAL ROT MATRIX:1.000 0.000 0.000
>>  0.000 1.000 0.000
>>  0.000 0.000

Re: [Wien] Optimization of orthorhombic and monoclinic structure.

2020-09-21 Thread Lyudmila Dobysheva


21.09.2020 11:18, Ramsewak Kashyap wrote:
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=7.804420bohr ;4.129921208Ang
b=5.365367bohr ;    2.839229944Ang
c=8.727774bohr ; 4.6185391018Ang

TiNi_after_vol optimization:
a = 7.884109bohr ;  4.172090810 Ang
b = 5.294220bohr ;  2.801580573 Ang
c = 8.839241bohr; 4.677524898Ang

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??


1. I'd say that nobody can answer you. You are to analyze yourself. 
Check the convergences, compare the energies (:ENE).
Lifehack: you can gather all the calculations (scf files) into one 
directory and try parabolfit for all of them. Pay attention that all scf 
be read, as they have slightly different names which ,maybe, do not pass 
through the parabolfit's mask. (Of course, all calculations has to be 
done at the same parameters)
2. In my practice, EFG greatly depends on the lattice parameters and 
atomic positions, but this may depend on the system. You can see the 
difference yourself just look in SCFs obtained.


Best wishes
Lyudmila Dobysheva
--
http://ftiudm.ru/content/view/25/103/lang,english/
Physics-Techn.Institute,
Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci.
426000 Izhevsk Kirov str. 132
Russia
---
Tel. +7 (34I2)43-24-59 (office), +7 (9I2)OI9-795O (home)
Skype: lyuka18 (office), lyuka17 (home)
E-mail: lyuk...@mail.ru (office), lyuk...@gmail.com (home)
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Re: [Wien] Optimization of orthorhombic and monoclinic structure.

2020-09-21 Thread Ramsewak Kashyap

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 
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 90.00 99.18 90.00
> ATOM  -1: X=0.2764 Y=0.4598 Z=0.7074
>   MULT= 4  ISPLIT= 8
> ATOM  -1:X= 0.7236 Y=0.5402 Z=0.2926
> ATOM  -1:X= 0.7236 Y=0.9598 Z=0.7926
> ATOM  -1:X= 0.2764 Y=0.0402 Z=0.2074
> Hf NPT=  781  R0=0.0500 RMT=1.8700   Z: 72.000
> LOCAL ROT MATRIX:1.000 0.000 0.000
>  0.000 1.000 0.000
>  0.000 0.000 1.000
> ATOM  -2: X=0.0709 Y=0.1681 Z=0.8438
>   MULT= 4  ISPLIT= 8
> ATOM  -2:X= 0.9291 Y=0.8319 Z=0.1562
> ATOM  -2:X= 0.9291 Y=0.6681 Z=0.6562
> ATOM  -2:X= 0.0709 Y=0.3319 Z=0.3438
> O  NPT=  781  R0=0.0001 RMT=1.8200   Z:  8.000
> LOCAL ROT MATRIX:1.000 0.000 0.000
>  0.000 1.000 0.000
>  0.000 0.000 1.000
> ATOM  -3: X=0.4464 Y=0.7446 Z=0.9796
>   MULT= 4  ISPLIT= 8
> ATOM  -3:X= 0.5536 Y=0.2554 Z=0.0204
> ATOM  -3:X= 0.5536 Y=0.2446 Z=0.5204
> ATOM  -3:X= 0.4464 Y=0.7554 Z=0.4796
> O  NPT=  781  R0=0.0001 RMT=1.6800   Z:  8.000
> LOCAL ROT MATRIX:1.000 0.000 0.000
>  0.000 1.000 0.000
>  0.000 0.000 1.000
>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 90.00 90.00 99.18
> ATOM   1: X=0.2074 Y=0.7764 Z=0.9598
>   MULT= 4  ISPLIT= 8
>1: X=0.2926 Y=0.2236 Z=0.4598
>1: X=0.7926 Y=0.2236 Z=0.0402
>1: X=0.7074 Y=0.7764 Z=0.5402
> Hf1NPT=  781  R0=0.0500 RMT=1.8700   Z: 72.0
> LOCAL ROT MATRIX:1.000 0.000 0.000
>  0.000 1.000 0.000
>  0.000 0.000 1.000
> ATOM   2: X=0.3438 Y=0.5709 Z=0.6681
>   MULT= 4  ISPLIT= 8
>2: X=0.1562 Y=0.4291 Z=0.1681
>2: X=0.6562 Y=0.4291 Z=0.3319
>2: X=0.8438 Y=0.5709 Z=0.8319
> O 1NPT=  781  R0=0.0001 RMT=1.8200   Z:  8.0
> LOCAL ROT MATRIX:1.000 0.000 0.000
>  0.000 1.000 0.000
>  0.000 0.000 1.000
> ATOM   3: X=0.4796 Y=0.9464 Z=0.2446
>   MULT= 4  ISPLIT= 8
>3: X=0.0204 Y=0.0536 Z=0.7446
>3: X=0.5204 Y=0.0536 Z=0.7554
>3: X=0.9796 Y=0.9464 Z=0.2554
> O 2NPT=  781  R0=0.0001 RMT=1.8200   Z:  8.0
> LOCAL ROT MATRIX:1.000 0.000 0.000
>  0.000 1.000 0.000
>  0.000 0.000 1.000
>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

Re: [Wien] Optimization of orthorhombic and monoclinic structure.

2020-09-18 Thread Lyudmila Dobysheva


18.09.2020 13:07, Ramsewak Kashyap wrote:

---Initial structure
   9.672941  9.768561 10.009879 90.00 99.18 90.00
ATOM  -1: X=0.2764 Y=0.4598 Z=0.7074
---After accepting "Use struct-file generated by sgroup?" 
  10.009879  9.672941  9.768561 90.00 90.00 99.18
ATOM   1: X=0.2074 Y=0.7764 Z=0.9598
Here the lattice parameters are changed in cyclic order but atomic 
positions are not.


I see that both the parameters and positions are changed in the same 
way, and positions are shifted by 0.5,0.5,0.5


Best wishes
--
Lyudmila Dobysheva
--
http://ftiudm.ru/content/view/25/103/lang,english/
Physics-Techn.Institute,
Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci.
426000 Izhevsk Kirov str. 132
Russia
---
Tel. +7 (34I2)43-24-59 (office), +7 (9I2)OI9-795O (home)
Skype: lyuka18 (office), lyuka17 (home)
E-mail: lyuk...@mail.ru (office), lyuk...@gmail.com (home)
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Re: [Wien] Optimization of orthorhombic and monoclinic structure.

2020-09-18 Thread Ramsewak Kashyap

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 90.00 99.18 90.00
ATOM  -1: X=0.2764 Y=0.4598 Z=0.7074
  MULT= 4  ISPLIT= 8
ATOM  -1:X= 0.7236 Y=0.5402 Z=0.2926
ATOM  -1:X= 0.7236 Y=0.9598 Z=0.7926
ATOM  -1:X= 0.2764 Y=0.0402 Z=0.2074
Hf NPT=  781  R0=0.0500 RMT=1.8700   Z: 72.000
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM  -2: X=0.0709 Y=0.1681 Z=0.8438
  MULT= 4  ISPLIT= 8
ATOM  -2:X= 0.9291 Y=0.8319 Z=0.1562
ATOM  -2:X= 0.9291 Y=0.6681 Z=0.6562
ATOM  -2:X= 0.0709 Y=0.3319 Z=0.3438
O  NPT=  781  R0=0.0001 RMT=1.8200   Z:  8.000
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM  -3: X=0.4464 Y=0.7446 Z=0.9796
  MULT= 4  ISPLIT= 8
ATOM  -3:X= 0.5536 Y=0.2554 Z=0.0204
ATOM  -3:X= 0.5536 Y=0.2446 Z=0.5204
ATOM  -3:X= 0.4464 Y=0.7554 Z=0.4796
O  NPT=  781  R0=0.0001 RMT=1.6800   Z:  8.000
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
   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 90.00 90.00 99.18
ATOM   1: X=0.2074 Y=0.7764 Z=0.9598
  MULT= 4  ISPLIT= 8
   1: X=0.2926 Y=0.2236 Z=0.4598
   1: X=0.7926 Y=0.2236 Z=0.0402
   1: X=0.7074 Y=0.7764 Z=0.5402
Hf1NPT=  781  R0=0.0500 RMT=1.8700   Z: 72.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM   2: X=0.3438 Y=0.5709 Z=0.6681
  MULT= 4  ISPLIT= 8
   2: X=0.1562 Y=0.4291 Z=0.1681
   2: X=0.6562 Y=0.4291 Z=0.3319
   2: X=0.8438 Y=0.5709 Z=0.8319
O 1NPT=  781  R0=0.0001 RMT=1.8200   Z:  8.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM   3: X=0.4796 Y=0.9464 Z=0.2446
  MULT= 4  ISPLIT= 8
   3: X=0.0204 Y=0.0536 Z=0.7446
   3: X=0.5204 Y=0.0536 Z=0.7554
   3: X=0.9796 Y=0.9464 Z=0.2554
O 2NPT=  781  R0=0.0001 RMT=1.8200   Z:  8.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
   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  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
>
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
>

Re: [Wien] Optimization of orthorhombic and monoclinic structure.

2020-09-16 Thread Gavin Abo


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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[Wien] Optimization of orthorhombic and monoclinic structure.

2020-09-16 Thread Ramsewak Kashyap

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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Re: [Wien] Optimization of orthorhombic and monoclinic structure.

Re: [Wien] Optimization of orthorhombic and monoclinic structure.

Re: [Wien] Optimization of orthorhombic and monoclinic structure.

Re: [Wien] Optimization of orthorhombic and monoclinic structure.

Re: [Wien] Optimization of orthorhombic and monoclinic structure.

Re: [Wien] Optimization of orthorhombic and monoclinic structure.

[Wien] Optimization of orthorhombic and monoclinic structure.

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