Scriptts and Tools
How to do the lattice parameter optimization using the PWTK package
To download and install the PWTK package click on the following link: How to download and install PWTK package We will do an optimization of the …
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Scriptts and Tools
How to do Convergence Tests of KPOINTS parameter using the PWTK package
To download and install the PWTK package click on the following link: How to download and install PWTK package We will do convergence tests for …
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Scriptts and Tools
How to do Convergence Tests of ECUTOFF parameter using the PWTK package
To download and install the PWTK package click on the following link: How to download and install PWTK package We will do convergence tests for EC…
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Tools
How to use the PWTK package for multiple calculations
To download and install the PWTK package click on the following link: How to download and install PWTK package PWTK allows (re)assigning namelist …
Read more![[QE-users] Script to produce explicit q points along BZ paths for input in matdyn.x](https://lh3.googleusercontent.com/blogger_img_proxy/AEn0k_utPif1oV9KiYHbIxa01MyWSRhvKGVHroxYEFSUeIgUj5J4cSa9MQcQEl-Am3dKr_FLAbZ0LtKxSi5oD-zgJVzoyq2rwpnF3y9Z3lphwq9DHqfhteTfwCr8Cm3BYcYH0YAAgX_oQwnGRoR2dNikHbn8O1lnVBOX41exdTFBLxG-OlP50H6sztNt7s5RFTNRCo_X1kM7BaI_mA=w640)
Scriptts and Tools
[QE-users] Script to produce explicit q points along BZ paths for input in matdyn.x
Marcelo Falcão de Oliveira via users Wed, 19 Jan 2022 13:55:59 -0800 Dear QE users, I could not find a script or online tool for automatic …
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My name is Dr Abderrahmane Reggad. I'm a 54 year old and I am a researcher in materials' sciences.
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