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| 【獎勵】 本帖被評價4次,作者漫天飄雪增加金幣 2.8 個 | ||
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[資源]
Quantum expresso計(jì)算計(jì)算費(fèi)米面
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本教程轉(zhuǎn)發(fā)自https://blog.sciencenet.cn/home.php?mod=space&uid=3352196&do=blog&quickforward=1&id=1070348 1.普通自洽計(jì)算(pw.x<scf.in>scf.out) &CONTROL calculation = 'scf' prefix = 'silicon' restart_mode = 'from_scratch' wf_collect = .false. pseudo_dir = './', outdir = './' disk_io = 'low' tstress = .true. tprnfor = .true. etot_conv_thr = 1.0d-5 forc_conv_thr = 1.0d-4 / &SYSTEM ibrav = 2, celldm(1) = 10.2, nat = 2, ntyp = 1, ecutwfc = 50 ecutrho = 800 occupations = 'smearing' smearing = 'mp' degauss = 0.02 nbnd = 28 noncolin = .true. lspinorb = .true. / &electrons diagonalization = 'david' mixing_mode = 'plain' mixing_beta = 0.7 conv_thr = 1.0d-9 / ATOMIC_SPECIES Si 28.08600 Si.pbe-n-kjpaw_psl.0.1.UPF ATOMIC_POSITIONS {crystal} Si 0.000000000 0.000000000 0.000000000 Si 0.250000000 0.250000000 0.250000000 K_POINTS {automatic} 6 6 6 0 0 0 2.用密集網(wǎng)格k點(diǎn)進(jìn)行一次非自洽計(jì)算(pw.x<nscf.in>nscf.out) &CONTROL calculation = 'nscf' prefix = 'silicon' restart_mode = 'from_scratch' wf_collect = .false. pseudo_dir = './', outdir = './' disk_io = 'low' tstress = .true. tprnfor = .true. etot_conv_thr = 1.0d-5 forc_conv_thr = 1.0d-4 verbosity = 'high' / &SYSTEM ibrav = 2, celldm(1) = 10.2, nat = 2, ntyp = 1, ecutwfc = 50 ecutrho = 738 occupations = 'smearing' smearing = 'mp' degauss = 0.02 nbnd = 28 noncolin = .true. lspinorb = .true. / &electrons diagonalization = 'david' mixing_mode = 'plain' mixing_beta = 0.7 conv_thr = 1.0d-9 / ATOMIC_SPECIES Si 28.08600 Si.pbe-n-kjpaw_psl.0.1.UPF ATOMIC_POSITIONS {crystal} Si 0.000000000 0.000000000 0.000000000 Si 0.250000000 0.250000000 0.250000000 K_POINTS {automatic} 40 40 40 0 0 0 3.將計(jì)算的k點(diǎn)以及相應(yīng)的本征值,轉(zhuǎn)換成xcrysden軟件的bxsf格式(fs.x<fs.in>fs.out) &fermi outdir='./' prefix='silicon' / 4.采用xcrysden來畫圖,輸入文件為silicon_fs.bxsf |
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禁蟲 (小有名氣)
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本帖內(nèi)容被屏蔽 |
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劉老師,肖老師的這個博客已經(jīng)打不開了,想求一下bxsf2xsf.zip。聯(lián)系方式:1223267256@qq.com 發(fā)自小木蟲IOS客戶端 |
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