Jikrul Sayeed

Quantum ESPRESSO Guide Quantum ESPRESSO Guide Hi there, If you have successfully installed Quantum ESPRESSO, let's run your first unit cell. There are many ways to run QE, such as direct installation or manual installation. To RUN the simulation, you can use a script or manual RUN. SCF Run Here is one of the SCF input files to run and get the BandGap (the gap between the conduction band and valence band): &CONTROL calculation = "scf" outdir = "/home/nanolab/nanoMat/sigap/unitcell/GaP/work/" prefix = "GaP" pseudo_dir = "/home/nanolab/nanoMat/pseudo" restart_mode = "from_scratch" verbosity = 'high' / &SYSTEM ibrav = 4 a = 3.84 c = 20 nat = 2 ntyp = 2 input_dft = 'PBE' ecutwfc = 30 ecutrho = 120 occupations = 'smearin...

sudo apt install nautilus-scripts-manager paste the "open-with-gnuplot" file in ~/.local/share/nautilus/scripts/ chmod u+x open-with-gnuplot Then right clicking your input file and going to "Script" option you will get "open-with-gnuplot" option

XCrySDen's Installation Instructions | BEST WAY Getting back to xcrysden: I have downloaded the source code. I followed the steps like this: 1. tar -zxvf xcrysden-1.5.53.tar.gz 2. cd xcrysden-1.5.53 3. su 4. XCRYSDEN_TOPDIR=/usr/local/xcrysden 5. XCRYSDEN_SCRATCH=/usr/local/xcrysden_scratch 6. mkdir /usr/local/xcrysden_scratch 7. cd scripts 8. ./xcConfigure 9. answering the questions .... 10. source ~/.bashrc 11. xcrysden

To install QE with Parallel:  extract QE download from [www.quantum-espresso.org] & Extract. goto inside qe-6.6 or Download From Here ................. Open a Terminal ..................... >> sudo apt-get update >> sudo apt-get upgrade >> sudo apt-get install gfortran >> ./configure >> sudo apt-get install openmpi-bin openmpi-doc libopenmpi-dev [you must have to install libopenmpi-dev or intel mpi  so that the mpi can communicate with processor otherwise it will be serial] >> ./configure  >> make all ...................... If after configuration if it shows ( ./configure ) Parallel environment detected successfully.\ Configured for compilation of parallel executables. For more info, read the ESPRESSO User's Guide (Doc/users-guide.tex). -------------------------------------------------------------------- configure: success Then ................................. Done ................................