[Pw_forum] USPP + Hybrid XC in V5.1.1

[Giuseppe Mattioli]

Dear Amin Torabi
There are twelve atoms in the TiO2 anatase unit cell, which is  
tetragonal (ibrav=6). You should have something like this in your input:

  &system
     ibrav=6, celldm(1)=7.14695, celldm(3)=2.51243,
     nat= 12, ntyp= 2,
  /

ATOMIC_POSITIONS {crystal}
Ti       0.000000000   0.000000000   0.000003623
Ti       0.000000000   0.500000000   0.249986945
Ti       0.500000000   0.500000000   0.500003954
Ti       0.500000000   0.000000000   0.750020715
O        0.000000000   0.000000000   0.209045627
O        0.000000000   0.000000000  -0.209037598
O        0.000000000   0.500000000   0.458997835
O        0.000000000   0.500000000   0.040931128
O        0.500000000   0.500000000   0.709041098
O        0.500000000   0.500000000   0.290968227
O        0.500000000   0.000000000   0.959077715
O        0.500000000   0.000000000   0.541010967
K_POINTS {automatic}
4, 4, 2, 0, 0, 0

Nevertheless, the EXX inplementation with US pseudopotential is still  
far from optimally implemented, and it may fail and/or employ much  
more time than the conventional NC implementation.
HTH
Giuseppe

Giuseppe Mattioli
ISM-CNR
Italy

Quoting Amin Torabi <mtorabi at uwo.ca>:

> Sorry, I meant TiO2 (anatase)
>
>  I tried to test it on TiO2 (WZ)
>>
>>
>
> --
> **********************************
> Amin Torabi
> Ph.D. Candidate
> Department of Chemistry
> University of Western Ontario
> **********************************


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