[Pw_forum] Convergence problem for relax calculation

fateme hooshmand fhooshmand at mail.kntu.ac.ir
Wed Mar 5 08:43:00 CET 2014

Dear Mitul Mundra 
Use electron_maxstep > 100, 
(100 is Defult ) 

----- Original Message -----

From: "Mitul Mundra" <mitulm at iitk.ac.in> 
To: "PWSCF Forum" <pw_forum at pwscf.org> 
Sent: Tuesday, March 4, 2014 11:03:15 PM 
Subject: [Pw_forum] Convergence problem for relax calculation 

Dear QE users, 

I am a beginner in electronic structure calculations and I have been trying to do relax calculations for my system. The input and output files are attached along with this mail. My calculations are not converging and I have tried a number of changes discussed on our forum earlier. I have changed the value of mixing_beta from 0.7 to 0.3, I have also increased ecutrho from 160 to 240 to 320 as I am using ultrasoft pseudopotentials. But all my efforts have been futile till now. I would be extremely thankful if anyone could suggest me something which can help my calculations converge. 

Mitul Mundra 
Final year Dual Degree Student 
Department of Chemical Engineering 
IIT Kanpur 

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Pw_forum at pwscf.org 

Faculty of chemistry K.N.Toosi University of Technology 

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