[QE-users] 回复： turbo Davidson/Lanczos program for a charge system

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Dear Lurii


Thanks for the answer.  


Best wishes 
Weijie 




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发件人:                                                                                                                        "Quantum ESPRESSO users Forum"                                                                                    <iurii.timrov at epfl.ch>;
发送时间: 2021年3月12日(星期五) 下午4:16
收件人: "users"<users at lists.quantum-espresso.org>;

主题: Re: [QE-users] turbo Davidson/Lanczos program for a charge system



  
Dear Weijie Zhou,
 

 
 
> Is it feasible to run turbo_davidson/Lanczos.x for the charge system? 
 
 

 
 
Yes
 
 

 
 
> What should I specify in the input file for both codes?
 
 

 
 
Nothing. Instead, in the input for the pw.x code you need to set the parameter "tot_charge". Also, check the option assume_isolated="martyna-tuckerman".
 

 
 
HTH
 

 
 
Iurii
 
 

 
     --
 Dr. Iurii TIMROV
 Senior Research Scientist
  Theory and Simulation of Materials (THEOS)
  Swiss Federal Institute of Technology Lausanne (EPFL)
 
   CH-1015 Lausanne, Switzerland
 +41 21 69 34 881
   http://people.epfl.ch/265334
 
 
 
 
 
 
 From: users <users-bounces at lists.quantum-espresso.org> on behalf of Ʈ <508682179 at qq.com>
 Sent: Friday, March 12, 2021 7:03:20 AM
 To: users
 Subject: [QE-users] turbo Davidson/Lanczos program for a charge system  
 
  Dear QE users,
 
 
 I am trying to calculate absorption spectra using turbo Davidson/Lanczos program. But my system is not neutral  (tot_charge=!0). Is it feasible to run turbo_davidson/Lanczos.x for the charge system? What should I specify in the input file for both codes?  It will be very helpful if you can give me some suggestions. 
 
 
 Best,
 Weijie Zhou
 
 
 
 
 
 
 -------------------------------------
 Weijie Zhou
 PhD student
 University of Leeds
 UK  
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