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[求助]
QE計算聲子譜電聲耦合系數(shù)和臨界溫度
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第一步，scf自洽pw.x 1 &control 2 calculation='scf' 3 restart_mode='from_scratch', 4 !pseudo_dir='directory where pseudopotentials are stored/', 5 !outdir='directory where large files are written/' 6 pseudo_dir='./' 7 outdir='./tmp' 8 prefix='PHMgB2' 9 tstress=.true. 10 tprnfor=.true. 11 / 12 &system 13 ibrav=0, celldm(1)=1.89, nat=3, ntyp=2, ecutwfc=60,ecutrho=480, 14 occupations='smearing', smearing='gaussian', degauss=0.01, 15 la2F=.true. 16 / 17 &electrons 18 diagonalization='david' 19 conv_thr=1.0d-8 20 mixing_beta=0.7 21 / 22 CELL_PARAMETERS 23 3.0699288366337654 -0.0000000004270052 0.0000000000036074 24 1.5349644186324731 2.6586363584606119 0.0000000000024496 25 -0.0000000000056698 -0.0000000000017806 3.5174059808366489 26 ATOMIC_SPECIES 27 Mg 24.3050 Mg.pz-n-vbc.UPF 28 B 10.811 B.pz-bhs.UPF 29 ATOMIC_POSITIONS {angstrom} 30 Mg -0.0000000050616800 0.0000000000000088 0.0000000000000476 31 B 0.3333333201942207 0.6666666660819658 0.5000000000000511 32 B 0.6666666548674568 0.3333333339180254 0.4999999999999015 33 K_POINTS {automatic} 34 16 16 16 0 0 0 第二步，疏的k點自洽pw.x 1 &control 2 calculation='scf' 3 restart_mode='from_scratch', 4 !pseudo_dir='directory where pseudopotentials are stored/', 5 !outdir='directory where large files are written/' 6 pseudo_dir='./' 7 outdir='./tmp' 8 prefix='PHMgB2' 9 tstress=.true. 10 tprnfor=.true. 11 / 12 &system 13 ibrav=0, celldm(1)=1.89, nat=3, ntyp=2, ecutwfc=60,ecutrho=480, 14 occupations='smearing', smearing='gaussian', degauss=0.01, 15 !la2F=.true. 16 / 17 &electrons 18 diagonalization='david' 19 conv_thr=1.0d-8 20 mixing_beta=0.7 21 / 22 CELL_PARAMETERS 23 3.0699288366337654 -0.0000000004270052 0.0000000000036074 24 1.5349644186324731 2.6586363584606119 0.0000000000024496 25 -0.0000000000056698 -0.0000000000017806 3.5174059808366489 26 ATOMIC_SPECIES 27 Mg 24.3050 Mg.pz-n-vbc.UPF 28 B 10.811 B.pz-bhs.UPF 29 ATOMIC_POSITIONS {angstrom} 30 Mg -0.0000000050616800 0.0000000000000088 0.0000000000000476 31 B 0.3333333201942207 0.6666666660819658 0.5000000000000511 32 B 0.6666666548674568 0.3333333339180254 0.4999999999999015 33 K_POINTS {automatic} 34 8 8 8 0 0 0 第三步，ph.x 1 Phonons for MgB2 2 &inputph 3 tr2_ph=1.0d-14, 4 amass(1)=24.3050, amass(2)=10.811, 5 prefix='PHMgB2', 6 ldisp=.true., trans=.true. 7 !outdir='directory where large files are written/' 8 outdir='./tmp', 9 !elph=.true. 10 electron_phonon='interpolated' 11 fildyn='MgB2.dyn', 12 nq1=4, nq2=4, nq3=4 13 / 第四步，matydn.x 1 &input 2 asr='simple', amass(1)=24.3050, amass(2)=10.811, 3 flfrc='PHMgB2.fc', flfrq='PHMgB2.freq', la2F=.true., dos=.false. 4 / 5 100 6 0.0000 0.0000 0.0000 0 7 0.0000 0.0263 0.0000 0 8 0.0000 0.0526 0.0000 0 9 0.0000 0.0789 0.0000 0 10 0.0000 0.1053 0.0000 0 .................... （1）這一步生成的.freq文件用plotband.x處理的時候出現(xiàn)錯誤，如下： /vol-th/software/espresso-5.0.2/bin/plotband.x PHMgB2.freq Reading 9 bands at 100 k-points Error reading k-point # 1 （2）另外，將生成的.freq.gp文件導(dǎo)入origin作聲子譜畫出來的圖像也不對。 請大神解答是哪里出錯了呢 第五步，matydn.x計算lamada 1 &input 2 asr='simple', amass(1)=24.3050, amass(2)=10.811, 3 flfrc='PHMgB2.fc', flfrq='PHMgB2lamada.freq', 4 la2F=.true., dos=.true., 5 fldos='PHMgB2.dos', 6 nk1=10, nk2=10,nk3=10, 7 ndos=50 8 / 第六步，據(jù)說是使用lamada.in文件可以直接計算出Tc，論壇里有個例子是： 10 0.12 1 ! emax (something more than highest phonon mode in THz), degauss, smearing method 8 ! Number of q-points for which EPC is calculated, 0.0000000 0.0000000 0.0000000 1.00 ! the first q-point, use kpoints.x program to calculate -0.2500000 -0.2500000 0.2500000 8.00 ! q-points and their weight -0.5000000 -0.5000000 0.5000000 4.00 ! 0.0000000 0.0000000 0.5000000 6.00 ! 4th q-point, qx,qy,qz -0.2500000 -0.2500000 0.7500000 24.00 ! -0.5000000 -0.5000000 1.0000000 12.00 ! 0.0000000 0.0000000 1.0000000 3.00 ! -0.5000000 0.0000000 1.0000000 6.00 ! the last q-point elph. 0.000000. 0.000000. 0.000000 ! elph output file names, elph.-0.250000. 0.250000.-0.250000 ! in the same order as the q-points before elph. 0.500000.-0.500000. 0.500000 elph. 0.000000. 0.500000. 0.000000 elph. 0.750000.-0.250000. 0.750000 elph. 0.500000. 0.000000. 0.500000 elph. 0.000000.-1.000000. 0.000000 elph.-0.500000.-1.000000. 0.000000 0.10 ! \mu the Coloumb coefficient in the modified ! Allen-Dynes formula for T_c (via \omega_log) 我想問的是： （3）emax 是從第四步的freq文件中讀出來的嗎？ 具體怎么讀呢，感覺看不太懂呢，degauss, smearing method 的取值依據(jù)是什么呢？ （4）第三到十八行是只寫高對稱帶點不用像第四步那樣都寫上嗎？第十一到十八行和我們通過前面步驟計算得到的哪些elph.文件是一個意思嗎？ 謝謝大家，大家?guī)兔匆幌隆? |
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XIHA女王1990
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