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專業(yè): 凝聚態(tài)物性 II ：電子結(jié)構(gòu)

[求助] QE計(jì)算聲子譜電聲耦合系數(shù)和臨界溫度

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(diǎn)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(shí)候出現(xiàn)錯(cuò)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(cuò)了呢

第五步，matydn.x計(jì)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(jì)算出Tc，論壇里有個(gè)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(diǎn)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(jì)算得到的哪些elph.文件是一個(gè)意思嗎？

謝謝大家，大家?guī)兔匆幌隆?

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