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趙奇一新蟲 (小有名氣)
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[求助]
QE的一個(gè)例子不是太理解，求解釋
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在研究例子中對(duì)這兩個(gè)過(guò)程的區(qū)別不是太清楚，求解釋一下： # self-consistent calculation cat > al001.rx.in << EOF &CONTROL calculation = "relax", pseudo_dir = "$PSEUDO_DIR", outdir = "$TMP_DIR", / &SYSTEM ibrav = 6, celldm(1) = 5.3033D0, celldm(3) = 8.D0, nat = 7, ntyp = 1, ecutwfc = 12.D0, occupations = "smearing", smearing = "methfessel-paxton", degauss = 0.05D0, / &ELECTRONS conv_thr = 1.D-6, mixing_beta = 0.3D0, / &IONS bfgs_ndim = 3, / ATOMIC_SPECIES Al 1.0 Al.pz-vbc.UPF ATOMIC_POSITIONS Al 0.5000000 0.5000000 -2.121320 Al 0.0000000 0.0000000 -1.414213 Al 0.5000000 0.5000000 -0.707107 Al 0.0000000 0.0000000 0.000000 Al 0.5000000 0.5000000 0.707107 Al 0.0000000 0.0000000 1.414213 Al 0.5000000 0.5000000 2.121320 K_POINTS 3 0.125 0.125 0.0 1.0 0.125 0.375 0.0 2.0 0.375 0.375 0.0 1.0 關(guān)于上邊，說(shuō)明上是說(shuō)：make a geometry relaxation for a Al (001) slab performing a series of self-consistent calculations and computing the forces on atoms。 下邊這個(gè)計(jì)算，說(shuō)明上是這么描述的：make a geometry relaxation for the same Al (001) slab used in step 2 performing a series of self-consistent calculations, computing the forces on atoms and evolving the atomic positions according to Newton equation. # self-consistent calculation rm -f e eal ave p avec tv cat > al001.mm.in << EOF &CONTROL calculation = "relax", dt = 30.D0, pseudo_dir = "$PSEUDO_DIR", outdir = "$TMP_DIR", / &SYSTEM ibrav = 6, celldm(1) = 5.3033D0, celldm(3) = 8.D0, nat = 7, ntyp = 1, ecutwfc = 12.D0, occupations = "smearing", smearing = "methfessel-paxton", degauss = 0.05D0, / &ELECTRONS conv_thr = 1.D-7, mixing_beta = 0.3D0, / &IONS ion_dynamics = "damp", pot_extrapolation = "second_order", wfc_extrapolation = "second_order", / ATOMIC_SPECIES Al 1.D0 Al.pz-vbc.UPF ATOMIC_POSITIONS Al 0.5000000 0.5000000 -2.121320 Al 0.0000000 0.0000000 -1.414213 Al 0.5000000 0.5000000 -0.707107 Al 0.0000000 0.0000000 0.000000 Al 0.5000000 0.5000000 0.707107 Al 0.0000000 0.0000000 1.414213 Al 0.5000000 0.5000000 2.121320 K_POINTS 3 0.125 0.125 0.0 1.0 0.125 0.375 0.0 2.0 0.375 0.375 0.0 1.0 對(duì)于兩個(gè)的區(qū)別不是太能理解，希望大神能盡可能詳細(xì)的解答一下... |
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