Installation
How to get the Demo version of crystal-17
The Crystal code is a commercial but you get the demo version for free which allows to simulate systems containg up to 10 atoms. What you can do w…
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Vasp Code
How to do volume optimization using ASE interface
The ASE (Atomic Simulation Environment) interface s a set of tools and Python modules for setting up, manipulating, running, visualizing and a…
Read more![[Vasp] How to calculate the magnetic exchange parameter of Nickel Oxide NiO](https://blogger.googleusercontent.com/img/a/AVvXsEi8SpvY8uD_-IVBILdflJYtShGIK1reE-1AkavNGAc0r_aHEtOwRFrKmqdfFZL-X8MBWVrIe2YK_1jZcB0B2mkLkQEobivvZEAqXBBbrXZakDUhf1ykaULtFVEako1H7IX1eSFNTKOWzeHYnrvX4AyO40AIhi6gtvlDoa-N21XMzosODkjRSCg_3h_d=w640)
Vasp Code
[Vasp] How to calculate the magnetic exchange parameter of Nickel Oxide NiO
We will calculate the J2 parameter which represents the superexchange coupling between the next nearest neighbors (d Ni-Ni = 4.17 A)using the GGA+…
Read more![[Vasp] How to do the Total DOS calculation](https://blogger.googleusercontent.com/img/a/AVvXsEiwjGkmuZBouLvg4Wj8UYj-zZk6QprEzbETIv06h3xMZFAHUqVwi6yvhBIqsOMpQh5Z25O7iqspxuLBt8Wt026A24DYPbzsNkiKDTT_vEZdKjpSIjWWC-oB5d-MmkQWaUn4KtIcaG2RydXtNC8H35jfpZATu5O72txqktATCUkSqpzjqQhdLfalcbU4=w640)
Vasp Code
[Vasp] How to do the Total DOS calculation
We need the 4 input files for a SCF calculation and modified INCAR KPOINT files for dos calculation POSCAR fcc Si: 3.9 0.5 0.5 0.0 0.0 0.5 0.5 …
Read more![[Vasp] How to do Band Structure Calculation](https://blogger.googleusercontent.com/img/a/AVvXsEhd_oVov8TMH2brJ2a-d2D5fv8ZON5FI0PuMwlkfEbzZUh7S0R_HAud-KFYtUsjCjVFG1YQXPbY-5JHYMB_Xlb_U1EWSx84dr946flwm8Ltju1XngiyAS4xAvio5G9z49uhHD59m2kD33zYmWXqW2UyAHVkzzDZ0H4me1chLBwxD5tYgux_XBOWDwOR=w640)
Vasp Code
[Vasp] How to do Band Structure Calculation
We need the 4 input files for a SCF calculation and modified INCAR KPOINT files for band calculation POSCAR fcc Si: 3.9 0.5 0.5 0.0 0.0 0.5 0…
Read more![[Vasp] How to download install and execute the graphical interface p4Vasp](https://blogger.googleusercontent.com/img/a/AVvXsEjc943GS_Y6a2Eq1ZrpLKP8d-sNpr5MlVthsCwXzlFMv116_B0BTfejsQjQgpeE7BkaDhzYUu95PImgqbwsXZ2U9Ka5f-aAeAERy1rArGHQJG6SF-lp2C0EkC5vBTDONpdgqx78pH2V58BCZWO9nH4QfpzMKy2kga3aYcjjCq3MPSYkEk60j3_6l3C7=w640)
Vasp Code
[Vasp] How to download install and execute the graphical interface p4Vasp
To download the package click on the following link: p4vasp You will get p4vasp-master.zip After unzip the file you will get the directory p4vas…
Read more![[Vasp] How to do a lattice parameter optimization](https://lh3.googleusercontent.com/blogger_img_proxy/AEn0k_uuTO-SJCA_D-W0onPXSE3UEn_GJstyWQSUXFT0pLvMm7r0_qCvczW1pmhcegO4qpiUy3JUO4wqMir4AWqcCdzmYV8aFeWxe73dCcZigFX50M66ohJoCIsVxayY6bTLh1DvOCbsUxNiFU67We0=w640)
Vasp Code
[Vasp] How to do a lattice parameter optimization
To install the vasp code click on the following link: How to install the Vasp code To execute vasp code we need always 4 input files which are…
Read more![[Vasp] How to install the Vasp code](https://blogger.googleusercontent.com/img/a/AVvXsEgTmfguGLN2vG8c4O_vdqbuWcaEIss_5KfgD20eC2oFrEt_rK2L_zP1u6qX6aGQhE5K7i5ZqpH6Z_z3_o6njrejjnzb-mY6ci6L4aYkH5gK4sX71CYmZ-UfJqFlLzDfp7s344oVLYZobh5j6l67xL8xYs8Cr3oADa8OWQRp8X03Lu-3VNWnXqXFHt-a=w640)
Vasp Code
[Vasp] How to install the Vasp code
Vasp code is a non free code First of all we need to add the path to the ~/.bashrc file VASPROOT=/home/algerien1970/abinitio/vasp.5.4.1/bin…
Read more![[Abinit] How to do Total DOS calculation of Silicon](https://blogger.googleusercontent.com/img/a/AVvXsEh52TN16dNB-ELDQbmkXlPen_dXhjlXP4k1u5wqKEB6yW4bdoeErG4qKkGN9WZ5mbzNpi9_os2a1P9nL3pxXVj68F-6Pl2aT8nJjg7RKejXvq8rfF5Qh5qn-hMnTBBETKnJ-dADSpF3FoKwYlnQwTyhWctivVemauWPjqRS8lcT5dr-puEJx3hX0vT4=w640)
Tutorials
[Abinit] How to do Total DOS calculation of Silicon
To download and install the Abinit code click on the following link: How to download and install Abinit code To do the band calculation we …
Read more![[Abinit] How to optimize the lattice parameter of Silicon](https://blogger.googleusercontent.com/img/a/AVvXsEiR13u14L-rk5LjP9soOhkWbCqyM1eWWXRmwEOF2ChlGzun7VeaNIA4AbC--s6AOZLDNLJTxgBEDQGW1GsNzk9bETCp-JTYMOrsVHrqBO0J5Wj8WFYlEq-FcJMzIeBhOCG2uPO1Yu2eZXfwF9C4WCC-lsXjozWeMjq-bjk5M9AotzazHBSBNOjA-pSe=w640)
Tutorials
[Abinit] How to optimize the lattice parameter of Silicon
To download and install the Abinit code click on the following link: How to download and install Abinit code To do optimization of lattice p…
Read more![[Q-Espresso] How to plot band structure using scripts](https://blogger.googleusercontent.com/img/a/AVvXsEiR1fewE0sLRP8zMLgz68KRfNuGTo9FXXzZyBvwUTkPWV0zBdmyYEVH1mSNV3bZ2urpzMBB-XQyEdChLHICJym8MkOVDOoJ5PU7b95xuFDfrgGNYRRD2Zshe5heQ6DZPnvzi6MVbidqa43gdHu4IfnlMBnygigJpyLckwfrMHqA9-gVoHIQQUqpT_EH=w640)
Tutorials
[Q-Espresso] How to plot band structure using scripts
We have calculated the band structure of Silicon previously ( check here ) and we got a bad plot for band structure. We will do the calculation f…
Read more![[Abinit] How to calculate the Band Structure of Silicon](https://blogger.googleusercontent.com/img/a/AVvXsEjgwurafrG0kpkRoS_i73d_lp48zgrZmHpV3RPOsjL1gbZNCpvunHRBx_jN5RM3XKoauzvriMZwH0SsK-eO2ybPdgDYDvAA-oMtWE-8ds7Uum8zgIPyPbkUqU65K_KwUiQOwXf0sKcdd1myLwA3AoaVbaTIOxedLwa2i2W9CM2OV5nrU-ZCIP8gNitc=w640)
Tutorials
[Abinit] How to calculate the Band Structure of Silicon
To download and install the Abinit code click on the following link: How to download and install Abinit code To do the band calculation we …
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Wien2k Code
How to install the version 2014 of Wien2k code on OpenSuse system?
First: Install the OpenSuse system as it's shown in the video below: Second: install the necessary packages : For Opensuse you ha…
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Installation
How to download and install Abinit code
First we need to add the path to the ~/.bashrc file #---------Abinit path---------------------------------- export ABINITROOT=/home/algerien/ab…
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Siesta Code
How to download and install SIESTA code ( siesta-4.1-b4 version )
Before that we have to add the path to the ~/.bashrc file #---------Siesta path---------------------------------- export SIROOT=/home/algeri…
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Q-Espresso Code
How to download and install QUANTUM ESPRESSO in Linux
Before that we have to add the path to the ~/.bashrc file #------------------Quantum Espresso Path--------------------------------- export Q…
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Installation
How to download the Exciting-Oxygen code and install it
To compile the oxygen version we need to install the intel compiler 2020 To get the compiler download the 4 following parts: Part-01-1GB Par…
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Installation
How to download and install Fleur code (Version MaX-5.1)
We need to add the path to the .bashrc file #---------Fleur path---------------------------------- export FLROOT=/home/algerien/abinitio/fleur…
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Installation
How to download and install the Elk code
This tutorial is inspired from the following video: https://elk-algerien1970.blogspot.com/2021/09/hands-on-tutorials-for-density.html I will u…
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My blogs
Hello, my name is Dr Abderrahmane Reggad. I'm a 51 year old and I am a researcher in materials' sciences.
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