Hi Imane
If you want to know about surface physics you should first read a good book. I recommend: "Concepts in Surface Physics" by M.C. Desjonquères and D. Spanjaard. As for the modelling in DFT: surfaces are usually described by "slabs". Your input file looks fine expect that you did not consider the primitive cell of Au(111). You are using a rectangular surface cell (with 2 atoms) while you should use the hexagonal one. Your structure is correct but there is no reason (else you have something specific in mind) to double the unit-cell. If you are interested in surface bands you should also use much more layers! 3 layers is clearly not enough, especially if you want to get the Shockley states correctly. Good luck Cyrille ________________________________ Cyrille Barreteau CEA Saclay, IRAMIS, SPEC Bat. 771 91191 Gif sur Yvette Cedex, FRANCE ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +33 1 69 08 38 56 /+33 6 47 53 66 52 (mobile) email: [email protected] Website: http://iramis.cea.fr/Pisp/cyrille.barreteau/ COSMICS: making molecular spintonics reality (video)<https://youtu.be/7sadnJKS3X4>. ________________________________ ________________________________ De : users <[email protected]> de la part de imane BEZZAOUI <[email protected]> Envoyé : mardi 11 octobre 2022 19:58:18 À : [email protected] Objet : [QE-users] surface band structure of Au(111) Dear All, I am interested in calculating the surface band structure and I am also familiar with how to calculate the band structure of bulk material. My questions are: 1) How does the surface band structure calculation differ from a bulk calculation? 4) how I choose my k-points high symmetry directions because when I used materials clouds, didn't give me band structure like in literature and i would calculate the band structure in that direction K-G-M-K but i can't set right k-points high symmetry directions, ///// scf.in<http://scf.in> //// Au(111) surface with 3 layers ,I already did test of convergence of Ecut and kp-t and vacuum ///// &CONTROL calculation = 'scf' outdir = './' prefix = 'au' pseudo_dir = './' tprnfor = .true. tstress = .true. verbosity = 'high' restart_mode='restart', / &SYSTEM degauss = 1.4699723600d-02 ecutrho = 1.8000000000d+02 ecutwfc = 25 ibrav = 0 nat = 6 ntyp = 1 / &ELECTRONS conv_thr = 1.0800000000d-08 electron_maxstep = 80 mixing_beta = 4.0000000000d-01 / ATOMIC_SPECIES Au 196.966569 Au.pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal Au 0.0000000000 0.0000000000 0.0000000000 Au -0.0000000000 0.6666670000 0.3920030000 0 0 1 Au -0.0000000000 0.3333330000 0.1960010000 Au 0.5000000000 0.1666670000 0.3920030000 0 0 1 Au 0.5000000000 0.8333330000 0.1960010000 Au 0.5000000000 0.5000000000 0.0000000000 K_POINTS automatic 4 4 1 0 0 0 CELL_PARAMETERS angstrom 2.9132800000 0.0000000000 0.0000000000 -0.0000007045 5.0459490000 0.0000000000 0.0000000000 0.0000000000 12.1360490000 Thanks very much for your help.
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