[Pw_forum] Problem with vc-relax with pz pseudo potentials.

Khalid Ibne Masood Khalid kimu206 at gmail.com
Sun Jun 29 06:56:18 CEST 2014


Dear Quantum Espresso users,
Earlier I had knocked you about "Error in routine stop_exx (1):
     dft is not hybrid, wrong call" problem. Well the problem was quite
solved. Whenever I used pbe pseudo potentials, the optimization converged.
But if I use pz  pseudo potentials, the simulation terminates saying:
"Error in routine scale_h (1):
     Not enough space allocated for radial FFT: try restarting with a
larger cell_factor."

I have used larger cell_factor of 2, and tried with lattice parameter of 3
angstrom [The quantum espresso page said to use larger cell factor or
larger unit cell] but the problem persists. I would like to mention again
that the problem does not arise when I use pbe pseudo potentials. I have
attached the input and output files, please let me know whether I am
missing something or doing anything wrong. I had tried the simulation with
both version 5.1 and 5.0.2. The results are all the same.

Thank you in advance.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20140629/49090800/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: GBN1.vc-relax.inp
Type: chemical/x-gamess-input
Size: 1214 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20140629/49090800/attachment.bin>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: GBN1.vc-relax.out
Type: application/octet-stream
Size: 40176 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20140629/49090800/attachment.obj>


More information about the users mailing list