[Pw_forum] Changed ecut values

B. Yanchitsky yan at im.imag.kiev.ua
Wed Feb 26 17:01:39 CET 2003


Dear users,

I've a problem with pwscf, actually the problem is that i have got a converged
system with some ecut value, and now i'd like to increase ecut, but using
previously converged result, i.e.

ecut(1)=25, ecut(2)=30,
output_pot='pot', input_pot='pot',

here 'pot' is the potential from a previous run. 
Such scheme does not work as far as i can see, ('pot' file exists, of course).

A similar problem arises when trying to use the potential file from
prev. calculation for slightly distorted unit cell, the program can't read the
potential file correctly. So, is any way to use already converged potential
(density?) from previous calculation for changed ecut value or distorted unit
cell?

Much thanks for your help,

Bogdan Yanchitsky

Institute of Magnetism
Vernadsky Blvd., 36-b
03142  Kiev
UKRAINE

Tel. (+380-44) 444 34 20
Fax. (+380-44) 444 10 20



More information about the users mailing list