Re: [Pw_forum] How to set variables when get symmetry operation # N not allowed?

2018-02-08 Thread Paolo Giannozzi 
There are no symmetries with fractional translations. Problem solved.

Paolo

On Thu, Feb 8, 2018 at 5:30 PM, Arena Konta  wrote:

> Dear prof. Paolo Giannozzi
>
> Thank you for quick response. Please, clarify me: I set variable
> "use_all_frac=.true." and option "verbosity='high'" and get output showed
> below. Hoverwer, I am still unable to find the right values of frac. trans
> (n=1?) I have to calculate phonons,
> so i need to set right k-mesh.
>
>  8 Sym. Ops., with inversion, found
>
>
> sfrac. trans.
>
>   isym =  1 identity
>
>  cryst.   s( 1) = ( 1  0  0  )
>   ( 0  1  0  )
>   ( 0  0  1  )
>
>  cart.s( 1) = (  1.000  0.000  0.000 )
>   (  0.000  1.000  0.000 )
>   (  0.000  0.000  1.000 )
>
>
>   isym =  2 180 deg rotation - cart. axis [0,0,1]
>
>  cryst.   s( 2) = (-1  0  0  )
>   ( 0 -1  0  )
>   (-1 -1  1  )
>
>  cart.s( 2) = ( -1.000  0.000  0.000 )
>   (  0.000 -1.000  0.000 )
>   (  0.000  0.000  1.000 )
>
>
>   isym =  3  90 deg rotation - cart. axis [0,0,-1]
>
>  cryst.   s( 3) = ( 0 -1  0  )
>   ( 1  0  0  )
>   ( 0 -1  1  )
>
>  cart.s( 3) = (  0.000  1.000  0.000 )
>   ( -1.000  0.000  0.000 )
>   (  0.000  0.000  1.000 )
>
>
>   isym =  4  90 deg rotation - cart. axis [0,0,1]
>
>  cryst.   s( 4) = ( 0  1  0  )
>   (-1  0  0  )
>   (-1  0  1  )
>
>  cart.s( 4) = (  0.000 -1.000  0.000 )
>   (  1.000  0.000  0.000 )
>   (  0.000  0.000  1.000 )
>
>
>   isym =  5 inversion
>
>  cryst.   s( 5) = (-1  0  0  )
>   ( 0 -1  0  )
>   ( 0  0 -1  )
>
>  cart.s( 5) = ( -1.000  0.000  0.000 )
>   (  0.000 -1.000  0.000 )
>   (  0.000  0.000 -1.000 )
>
>
>   isym =  6 inv. 180 deg rotation - cart. axis [0,0,1]
>
>  cryst.   s( 6) = ( 1  0  0  )
>   ( 0  1  0  )
>   ( 1  1 -1  )
>
>  cart.s( 6) = (  1.000  0.000  0.000 )
>   (  0.000  1.000  0.000 )
>   (  0.000  0.000 -1.000 )
>
>
>   isym =  7 inv.  90 deg rotation - cart. axis [0,0,-1]
>
>  cryst.   s( 7) = ( 0  1  0  )
>   (-1  0  0  )
>   ( 0  1 -1  )
>
>  cart.s( 7) = (  0.000 -1.000  0.000 )
>   (  1.000  0.000  0.000 )
>   (  0.000  0.000 -1.000 )
>
>
>   isym =  8 inv.  90 deg rotation - cart. axis [0,0,1]
>
>  cryst.   s( 8) = ( 0 -1  0  )
>   ( 1  0  0  )
>   ( 1  0 -1  )
>
>  cart.s( 8) = (  0.000  1.000  0.000 )
>   ( -1.000  0.000  0.000 )
>   (  0.000  0.000 -1.000 )
>
>
> Thank you in avdance.
> Arena Konta
>
>
> 
> *
>
> Set variable "use_all_frac=.true." and option "verbosity='high'". This will
> find and print all symmetries and associated fractional translations. If a
> fractional translation along a crystal axis is 1/n, with n integer, the FFT
> dimension along that axis must contain a factor n. If you do not need
> hybrid functionals or phonons, just set variable "use_all_frac=.true."
>
> Paolo
>
>
>
>
>
> 2018-02-07 20:18 GMT+01:00 Arena Konta :
>
>> Hi All,
>>
>> I read Troubleshooting and found out that "you can force your FFT grid to be 
>> commensurate with fractional translation (set variables nr1, nr2, nr3 to 
>> suitable values)". How to do this for the crystal structure presented below? 
>> I have tried to this for various k-mesh, but every time I get 6 symmetry 
>> operations are not compatible with FFT grid:
>>  warning: symmetry operation # 2 not compatible with FFT grid.
>>   -1 0 0
>>0 -1 0
>>   -1 -1 1
>>  warning: symmetry operation # 3 not compatible with FFT grid.
>>0 -1 0
>>

Re: [Pw_forum] How to set variables when get symmetry operation # N not allowed?

2018-02-08 Thread Arena Konta 
Dear prof. Paolo Giannozzi

Thank you for quick response. Please, clarify me: I set variable
"use_all_frac=.true." and option "verbosity='high'" and get output showed
below. Hoverwer, I am still unable to find the right values of frac. trans
(n=1?) I have to calculate phonons,
so i need to set right k-mesh.

 8 Sym. Ops., with inversion, found


sfrac. trans.

  isym =  1 identity

 cryst.   s( 1) = ( 1  0  0  )
  ( 0  1  0  )
  ( 0  0  1  )

 cart.s( 1) = (  1.000  0.000  0.000 )
  (  0.000  1.000  0.000 )
  (  0.000  0.000  1.000 )


  isym =  2 180 deg rotation - cart. axis [0,0,1]

 cryst.   s( 2) = (-1  0  0  )
  ( 0 -1  0  )
  (-1 -1  1  )

 cart.s( 2) = ( -1.000  0.000  0.000 )
  (  0.000 -1.000  0.000 )
  (  0.000  0.000  1.000 )


  isym =  3  90 deg rotation - cart. axis [0,0,-1]

 cryst.   s( 3) = ( 0 -1  0  )
  ( 1  0  0  )
  ( 0 -1  1  )

 cart.s( 3) = (  0.000  1.000  0.000 )
  ( -1.000  0.000  0.000 )
  (  0.000  0.000  1.000 )


  isym =  4  90 deg rotation - cart. axis [0,0,1]

 cryst.   s( 4) = ( 0  1  0  )
  (-1  0  0  )
  (-1  0  1  )

 cart.s( 4) = (  0.000 -1.000  0.000 )
  (  1.000  0.000  0.000 )
  (  0.000  0.000  1.000 )


  isym =  5 inversion

 cryst.   s( 5) = (-1  0  0  )
  ( 0 -1  0  )
  ( 0  0 -1  )

 cart.s( 5) = ( -1.000  0.000  0.000 )
  (  0.000 -1.000  0.000 )
  (  0.000  0.000 -1.000 )


  isym =  6 inv. 180 deg rotation - cart. axis [0,0,1]

 cryst.   s( 6) = ( 1  0  0  )
  ( 0  1  0  )
  ( 1  1 -1  )

 cart.s( 6) = (  1.000  0.000  0.000 )
  (  0.000  1.000  0.000 )
  (  0.000  0.000 -1.000 )


  isym =  7 inv.  90 deg rotation - cart. axis [0,0,-1]

 cryst.   s( 7) = ( 0  1  0  )
  (-1  0  0  )
  ( 0  1 -1  )

 cart.s( 7) = (  0.000 -1.000  0.000 )
  (  1.000  0.000  0.000 )
  (  0.000  0.000 -1.000 )


  isym =  8 inv.  90 deg rotation - cart. axis [0,0,1]

 cryst.   s( 8) = ( 0 -1  0  )
  ( 1  0  0  )
  ( 1  0 -1  )

 cart.s( 8) = (  0.000  1.000  0.000 )
  ( -1.000  0.000  0.000 )
  (  0.000  0.000 -1.000 )


Thank you in avdance.
Arena Konta


*

Set variable "use_all_frac=.true." and option "verbosity='high'". This will
find and print all symmetries and associated fractional translations. If a
fractional translation along a crystal axis is 1/n, with n integer, the FFT
dimension along that axis must contain a factor n. If you do not need
hybrid functionals or phonons, just set variable "use_all_frac=.true."

Paolo





2018-02-07 20:18 GMT+01:00 Arena Konta :

> Hi All,
>
> I read Troubleshooting and found out that "you can force your FFT grid to be 
> commensurate with fractional translation (set variables nr1, nr2, nr3 to 
> suitable values)". How to do this for the crystal structure presented below? 
> I have tried to this for various k-mesh, but every time I get 6 symmetry 
> operations are not compatible with FFT grid:
>  warning: symmetry operation # 2 not compatible with FFT grid.
>   -1 0 0
>0 -1 0
>   -1 -1 1
>  warning: symmetry operation # 3 not compatible with FFT grid.
>0 -1 0
>1 0 0
>0 -1 1
>  warning: symmetry operation # 4 not compatible with FFT grid.
>0 1 0
>   -1 0 0
>   -1 0 1
>  warning: symmetry operation # 6 not compatible with FFT grid.
>1 0 0
>0 1 0
>1 1 -1
>  warning: symmetry operation # 7 not compatible with FFT grid.
>0 1 0
>   -1 0 0
>0 1 -1
>  warning: symmetry operation #

Re: [Pw_forum] How to set variables when get symmetry operation # N not allowed?

2018-02-07 Thread Paolo Giannozzi 
Set variable "use_all_frac=.true." and option "verbosity='high'". This will
find and print all symmetries and associated fractional translations. If a
fractional translation along a crystal axis is 1/n, with n integer, the FFT
dimension along that axis must contain a factor n. If you do not need
hybrid functionals or phonons, just set variable "use_all_frac=.true."

Paolo

On Wed, Feb 7, 2018 at 8:18 PM, Arena Konta  wrote:

> Hi All,
>
> I read Troubleshooting and found out that "you can force your FFT grid to be 
> commensurate with fractional translation (set variables nr1, nr2, nr3 to 
> suitable values)". How to do this for the crystal structure presented below? 
> I have tried to this for various k-mesh, but every time I get 6 symmetry 
> operations are not compatible with FFT grid:
>  warning: symmetry operation # 2 not compatible with FFT grid.
>   -1 0 0
>0 -1 0
>   -1 -1 1
>  warning: symmetry operation # 3 not compatible with FFT grid.
>0 -1 0
>1 0 0
>0 -1 1
>  warning: symmetry operation # 4 not compatible with FFT grid.
>0 1 0
>   -1 0 0
>   -1 0 1
>  warning: symmetry operation # 6 not compatible with FFT grid.
>1 0 0
>0 1 0
>1 1 -1
>  warning: symmetry operation # 7 not compatible with FFT grid.
>0 1 0
>   -1 0 0
>0 1 -1
>  warning: symmetry operation # 8 not compatible with FFT grid.
>0 -1 0
>1 0 0
>1 0 -1
>
> 
>   ibrav = 0
>   celldm(1) = 18.61847
>   nat = 9
>   ntyp = 2
> /
> CELL_PARAMETERS {alat}
>   1.000 0.000 0.000
>   0.000 1.000 0.000
>   0.500 0.500 0.175193124160743
>
> ATOMIC_POSITIONS {crystal}
> A 0.3043700 0.3731200 0.000
> A 0.6268800 0.3043700 0.000
> A 0.6956300 0.6268800 0.000
> A 0.3731200 0.6956300 0.000
> A 0.000 0.000 0.000
> B 0.0559100 0.2829200 0.000
> B 0.7170800 0.0559100 0.000
> B 0.9440900 0.7170800 0.000
> B 0.2829200 0.9440900 0.000
>
> K_POINTS automatic
> 10 10 18 0 0 0
>
>
>
> --
> with regards
>
> Arena Konta
> The Institute of Thermophysics in Novosibirsk Scientific Center
>
>
> ___
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>



-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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[Pw_forum] How to set variables when get symmetry operation # N not allowed?

2018-02-07 Thread Arena Konta 
Hi All,

I read Troubleshooting and found out that "you can force your FFT grid
to be commensurate with fractional translation (set variables nr1,
nr2, nr3 to suitable values)". How to do this for the crystal
structure presented below? I have tried to this for various k-mesh,
but every time I get 6 symmetry operations are not compatible with FFT
grid:
 warning: symmetry operation # 2 not compatible with FFT grid.
  -1 0 0
   0 -1 0
  -1 -1 1
 warning: symmetry operation # 3 not compatible with FFT grid.
   0 -1 0
   1 0 0
   0 -1 1
 warning: symmetry operation # 4 not compatible with FFT grid.
   0 1 0
  -1 0 0
  -1 0 1
 warning: symmetry operation # 6 not compatible with FFT grid.
   1 0 0
   0 1 0
   1 1 -1
 warning: symmetry operation # 7 not compatible with FFT grid.
   0 1 0
  -1 0 0
   0 1 -1
 warning: symmetry operation # 8 not compatible with FFT grid.
   0 -1 0
   1 0 0
   1 0 -1


  ibrav = 0
  celldm(1) = 18.61847
  nat = 9
  ntyp = 2
/
CELL_PARAMETERS {alat}
  1.000 0.000 0.000
  0.000 1.000 0.000
  0.500 0.500 0.175193124160743

ATOMIC_POSITIONS {crystal}
A 0.3043700 0.3731200 0.000
A 0.6268800 0.3043700 0.000
A 0.6956300 0.6268800 0.000
A 0.3731200 0.6956300 0.000
A 0.000 0.000 0.000
B 0.0559100 0.2829200 0.000
B 0.7170800 0.0559100 0.000
B 0.9440900 0.7170800 0.000
B 0.2829200 0.9440900 0.000

K_POINTS automatic
10 10 18 0 0 0



-- 
with regards

Arena Konta
The Institute of Thermophysics in Novosibirsk Scientific Center
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