[CP2K-user] [CP2K:10854] Equation of State calculations for Na2S Crystal

hut... at chem.uzh.ch hut... at chem.uzh.ch
Wed Oct 17 09:09:32 CEST 2018


Hi

if all parameters are chosen carefully, GPW and GAPW will give
the same results.

regards

Juerg
--------------------------------------------------------------
Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie C                FAX   : ++41 44 635 6838
Universität Zürich                   E-mail: hut... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
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-----cp... at googlegroups.com wrote: -----
To: "cp2k" <cp... at googlegroups.com>
From: "Aniruddha Dive" 
Sent by: cp... at googlegroups.com
Date: 10/16/2018 11:19PM
Subject: Re: [CP2K:10854] Equation of State calculations for Na2S Crystal

Hi Juerg,

Yeah I am using the same k-point settings in all calculations. With GAPW I am getting a much closer match with VASP optimized lattice parameters but I am getting the charge density on grid to decrease with each step during optimization reaching a final value of 0.0000005694 whereas with GPW I do get a very low value of charge density on grid but the lattice parameters are slightly lower than those obtained through VASP. Do I need to use GAPW of the GPW method to calculate the equation of state energies? Also for the GAPW method do I need to increase the cutoff so as to decrease the value of charge density on grid?

Thanks,
Aniruddha M Dive

On Tuesday, October 16, 2018 at 12:23:04 AM UTC-7, jgh wrote:Hi 
 
are you using the same k-point settings in all calculations? 
 
regards 
 
Juerg Hutter 
-------------------------------------------------------------- 
Juerg Hutter                         Phone : ++41 44 635 4491 
Institut für Chemie C                FAX   : ++41 44 635 6838 
Universität Zürich                   E-mail: hut... at chem.uzh.ch 
Winterthurerstrasse 190 
CH-8057 Zürich, Switzerland 
--------------------------------------------------------------- 
 
-----cp... at googlegroups.com wrote: ----- 
To: "cp2k" <cp... at googlegroups.com> 
From: "Aniruddha Dive"  
Sent by: cp... at googlegroups.com 
Date: 10/16/2018 01:24AM 
Subject: [CP2K:10848] Equation of State calculations for Na2S Crystal 
 
Hi All, 
 
I am trying to calculate the Equation of State curve for Na2S unit cell using CP2K.  
 
To start off the calculations, I am performing a cell optimization of a single unit cell of Na2S. Please find attached the input for cell optimization. After optimization I obtain cell parameters to be a=b=c=4.575 as compared to (cell parameters from VASP of same unit cell a=b=c=4.646). The lattice parameter values are fairly close to one another. However, the fractional coordinates change significantly in the final optimized unit cell from the starting configuration.  
 
How do I resolve this issue? I am currently using GPW method with a very high cut off of 1300 Ry to account for hard basis sets for Na. I have also tried using GAPW method with a low cutoff of 550 Ry but with GAPW method I obtain the charge density on grid value to be ~ 0.0000005694 as compared to charge density on grid of 0.0000000003 for GPW methods. Also find attached input file for GAPW method. With GAPW method I get the lattice parameters to be a=b=c=4.642. I would like to know if I should proceed with GAPW method or GPW methods to calculate the equation of state curves for Na2S? 
 
Regards, 
Aniruddha M Dive 
PhD Candidate 
Washington State University 
   
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[attachment "cell_opt_GAPW.inp" removed by Jürg Hutter/at/UZH] 
[attachment "cell_opt_GPW.inp" removed by Jürg Hutter/at/UZH] 
[attachment "na2s_opt_GAPW.log" removed by Jürg Hutter/at/UZH] 
[attachment "na2s_opt_GPW.log" removed by Jürg Hutter/at/UZH] 
  
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