Quantum Espresso je preveden s Intel 2019 i MVAPICH2 2.2.
Dostupne verzije su:
Verzija | Modul |
---|---|
5.4.0 | quantum-espresso/5.4.0 |
6.3 | quantum-espresso/6.3 |
6.3 | quantum-espresso/6.3-nfilemax50 |
6.6 | quantum-espresso/6.6 |
6.7 | quantum-espresso/6.7 |
6.8 | quantum-espresso/6.8 |
U modulu
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Izračun optičkog spektra benzena koristeći vremensko-ovisni pristup teorije funkcionala gustoće (Time-Dependent Density Functional Theory, TDDFT).
Prije samog izračuna potrebno je skinuti knjižnicu pseudopotencijala (za potrebe ovog izračuna potrebni su C i H pseudopotencijali) odabirući sljedeće parametre (NC SR(ONCVPSP v0.4), PBE, stringent, upf) s web stranice http://www.pseudo-dojo.org/index.html. U svim input datotekama zadati put do direktorija u kojem se knjižnica nalazi.
Posljednja geometrija u output datoteci predstavlja početnu geometriju u idućoj input datoteci.
#!/bin/bash #$ -N qe #$ -cwd #$ -pe p28-mpi 2 #$ -j y module load quantum-espresso/6.7 mpirun -np 2 /apps/qe/6.7/mvapich2-intel-2.2/bin/turbo_lanczos.x -inp benzene_tl.in > benzene_tl.out |
&CONTROL calculation = 'vc-relax' prefix = 'benzene' outdir = './outdir' pseudo_dir = '/home/user/nc-sr-04_pbe_stringent_upf' etot_conv_thr = 1e-5 forc_conv_thr = 1e-4 / &SYSTEM ibrav = 6, celldm(1) = 32.0, celldm(3) = 0.83, nat = 12, ntyp = 2, ecutwfc = 30, / &ELECTRONS conv_thr = 1.0d-8 / &IONS / &CELL / ATOMIC_SPECIES C 12.0107 C.upf H 1.00784 H.upf ATOMIC_POSITIONS angstrom C 5.633200899 6.320861303 5.000000000 1 1 0 H 6.847051545 8.422621957 5.000000000 1 1 0 K_POINTS gamma |
pw.x -inp benzene_relax.in > benzene_relax.out |
pw.x -inp benzene_scf.in > benzene_scf.out |
&LR_INPUT prefix = 'benzene' outdir = './outdir' / &LR_CONTROL itermax = 500 ipol = 4 / |
turbo_lanczos.x -inp benzene_tl.in > bezneze_tl.out |
turbo_spectrum.x -inp benzene_ts.in > benzene_ts.out |
set autoscale # scale axes automatically unset log # remove any log-scaling unset label # remove any previous labels set xtic auto # set xtics automatically set ytic auto # set ytics automatically set title "title" set xlabel "energy/eV" set ylabel "absorption" plot 'benzene.dat' u 1:2 title 'light absorption: benzene' with linespoints pause -1 "Hit any key to continue\n" #the code doesn't exit automatically |
gnuplot benzene.gnu |
Više informacija dostupno na web stranici: https://www.quantum-espresso.org/documentation/.