Dear Abir Shadman Please read input file description => http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html
Best Regards 2015-08-10 19:55 GMT+03:00 Abir Shadman <[email protected]>: > 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. > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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