Dear all, I am a new user. I have gathered enough information from this forum to write some codes. However i don't understand some keywords quite well. Since i am from electrical background, i need to calculate band structure properly because my goal is to find effective mass accurately which i will use for transport calculation. Here is a bfgs relaxation code for bilayer WS2 for my query purpose:
&CONTROL calculation = 'relax', restart_mode = 'from_scratch', outdir = 'G:\all_kk_QE\Quantum_Espresso\Quantum ESPRESSO 64-bit 5.1.2-mpich2\outdir', prefix = 'WS2Bilayer', / &SYSTEM ibrav = 0, a = 1.8, nat = 6, ntyp = 2, occupations = 'smearing', smearing = 'methfessel-paxton', degauss = 0.001, nspin=2, ecutwfc = 20, ecutrho = 160, nbnd = 30, starting_magnetization=0.6, / &ELECTRONS conv_thr = 1.0d-5, mixing_mode = 'plain', mixing_beta = 0.7, diagonalization = 'david', diago_full_acc = .true. / &IONS ion_dynamics = 'bfgs', pot_extrapolation = 'second_order', wfc_extrapolation = 'second_order', upscale = 100, / CELL_PARAMETERS 1.5 0.8660254038 0.00000 1.5 -0.8660254038 0.00000 0.0000 0.00000 15.0 ATOMIC_SPECIES W 183.84 W.pbe-hgh.UPF S 32.066 S.pbe-hgh.UPF ATOMIC_POSITIONS (angstrom) S 0.000000000 0.000000000 5.15 S 0.000000000 0.000000000 2 W 1.818653348 0.000000000 3.575 S 0.000000000 0.000000000 12.95 S 0.000000000 0.000000000 9.8 W 1.818653348 0.000000000 11.375 K_POINTS {automatic} 24 24 1 0 0 0 It's a well known system. It is put here because i want to know the meaning of such inputs : occupations, smearing, degauss, mixing_mode, mixing_beta, diagonalization etc. in nutshell but yet comprehensive enough so that i can properly use the values of these inputs for a unknown system. Best Regards Abir Shadman Dept. of EEE,BUET.
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