[CP2K-user] [CP2K:10848] Equation of State calculations for Na2S Crystal

[hut... at chem.uzh.ch]

Hi

are you using the same k-point settings in all calculations?

regards

Juerg Hutter
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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 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]