Dear wannier users,<br>
<br>
I'm triying to do wannier calculation of simple structurale geometry of
FePO4 with four atoms in the unit cell using LDA+U formalisme. So
following all the steps of wannier calculations are made without any
problem until pw2wannier.x step with this error (see below)<br>
<br>
Program POST-PROC v.4.1.2 starts ...<br>
Today is 21Jan2011 at 11:29:51<br>
<br>
Reading nscf_save data<br>
file O.pbe-rrkjus.UPF: wavefunction(s) 2S renormalized<br>
<br>
Spin CASE ( up )<br>
<br>
Wannier mode is: standalone<br>
<br>
-----------------<br>
*** Reading nnkp<br>
-----------------<br>
<br>
Checking info from wannier.nnkp file<br>
<br>
- Real lattice is ok<br>
- Reciprocal lattice is ok<br>
Something wrong!<br>
numk= 60 iknum= 136<br>
<br>
Could anyone help me,<br>
<br>
Thank you in advance<br>
<br>
Samir Ellzardane, PhD. student<br>
Physics Department, University of Guelma 24000, Algeria<br>
<br>