<div dir="ltr"><div>Dear prof. Paolo Giannozzi <br><br></div>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, <br><div><div>so i need to set right k-mesh.<br></div><div><br> 8 Sym. Ops., with inversion, found
<br> <br> <br> s frac. trans.
<br> <br> isym = 1 identity
<br> <br> cryst. s( 1) = ( 1 0 0 )
<br> ( 0 1 0 )
<br> ( 0 0 1 )
<br> <br> cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
<br> ( 0.0000000 1.0000000 0.0000000 )
<br> ( 0.0000000 0.0000000 1.0000000 )
<br> <br> <br> isym = 2 180 deg rotation - cart. axis [0,0,1]
<br> <br> cryst. s( 2) = ( -1 0 0 )
<br> ( 0 -1 0 )
<br> ( -1 -1 1 )
<br> <br> cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 )
<br> ( 0.0000000 -1.0000000 0.0000000 )
<br> ( 0.0000000 0.0000000 1.0000000 )
<br> <br> <br> isym = 3 90 deg rotation - cart. axis [0,0,-1]
<br> <br> cryst. s( 3) = ( 0 -1 0 )
<br> ( 1 0 0 )
<br> ( 0 -1 1 )
<br> <br> cart. s( 3) = ( 0.0000000 1.0000000 0.0000000 )
<br> ( -1.0000000 0.0000000 0.0000000 )
<br> ( 0.0000000 0.0000000 1.0000000 )
<br> <br> <br> isym = 4 90 deg rotation - cart. axis [0,0,1]
<br> <br> cryst. s( 4) = ( 0 1 0 )
<br> ( -1 0 0 )
<br> ( -1 0 1 )
<br> <br> cart. s( 4) = ( 0.0000000 -1.0000000 0.0000000 )
<br> ( 1.0000000 0.0000000 0.0000000 )
<br> ( 0.0000000 0.0000000 1.0000000 )
<br> <br> <br> isym = 5 inversion
<br> <br> cryst. s( 5) = ( -1 0 0 )
<br> ( 0 -1 0 )
<br> ( 0 0 -1 )
<br> <br> cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 )
<br> ( 0.0000000 -1.0000000 0.0000000 )
<br> ( 0.0000000 0.0000000 -1.0000000 )
<br> <br> <br> isym = 6 inv. 180 deg rotation - cart. axis [0,0,1]
<br> <br> cryst. s( 6) = ( 1 0 0 )
<br> ( 0 1 0 )
<br> ( 1 1 -1 )
<br> <br> cart. s( 6) = ( 1.0000000 0.0000000 0.0000000 )
<br> ( 0.0000000 1.0000000 0.0000000 )
<br> ( 0.0000000 0.0000000 -1.0000000 )
<br> <br> <br> isym = 7 inv. 90 deg rotation - cart. axis [0,0,-1]
<br> <br> cryst. s( 7) = ( 0 1 0 )
<br> ( -1 0 0 )
<br> ( 0 1 -1 )
<br> <br> cart. s( 7) = ( 0.0000000 -1.0000000 0.0000000 )
<br> ( 1.0000000 0.0000000 0.0000000 )
<br> ( 0.0000000 0.0000000 -1.0000000 )
<br> <br> <br> isym = 8 inv. 90 deg rotation - cart. axis [0,0,1]
<br> <br> cryst. s( 8) = ( 0 -1 0 )
<br> ( 1 0 0 )
<br> ( 1 0 -1 )
<br> <br> cart. s( 8) = ( 0.0000000 1.0000000 0.0000000 )
<br> ( -1.0000000 0.0000000 0.0000000 )
<br> ( 0.0000000 0.0000000 -1.0000000 )
<br> <br><br></div><div>Thank you in avdance.<br></div><div>Arena Konta<br></div><div><br><br>*****************************************************************************<br><pre>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."</pre><pre>Paolo</pre><br><br><br><div class="gmail_extra"><br><div class="gmail_quote">2018-02-07 20:18 GMT+01:00 Arena Konta <span dir="ltr"><<a href="mailto:qe6user@gmail.com" target="_blank">qe6user@gmail.com</a>></span>:<br><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><pre>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
&SYSTEM
ibrav = 0
celldm(1) = 18.61847
nat = 9
ntyp = 2
/
CELL_PARAMETERS {alat}
1.000000000000000 0.000000000000000 0.000000000000000
0.000000000000000 1.000000000000000 0.000000000000000
0.500000000000000 0.500000000000000 0.175193124160743
ATOMIC_POSITIONS {crystal}
A 0.304370000000000 0.373120000000000 0.000000000000000
A 0.626880000000000 0.304370000000000 0.000000000000000
A 0.695630000000000 0.626880000000000 0.000000000000000
A 0.373120000000000 0.695630000000000 0.000000000000000
A 0.000000000000000 0.000000000000000 0.000000000000000
B 0.055910000000000 0.282920000000000 0.000000000000000
B 0.717080000000000 0.055910000000000 0.000000000000000
B 0.944090000000000 0.717080000000000 0.000000000000000
B 0.282920000000000 0.944090000000000 0.000000000000000
K_POINTS automatic
10 10 18 0 0 0</pre><span class="gmail-HOEnZb"><font color="#888888"><br clear="all"><br>-- <br><div class="gmail-m_-3007922192861846284m_-3469824217887310563gmail_signature"><div dir="ltr">with regards<br><br>Arena Konta<br>The Institute of Thermophysics in Novosibirsk Scientific Center<br><br></div></div>
</font></span></div>
</blockquote></div><br><br clear="all"><br>-- <br><div class="gmail_signature"><div dir="ltr">with regards<br><br>Arena Konta<br>The Institute of Thermophysics in Novosibirsk Scientific Center<br><br></div></div>
</div></div></div></div>