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laughinguo銀蟲 (正式寫手)
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[求助]
QE計(jì)算聲-電耦合過程中,ph.x計(jì)算出的.dyn1中的動(dòng)力學(xué)矩陣,包含星號(hào),請(qǐng)問怎么解決
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ph.x文件入下: Electron-phonon coefficients for Pb &inputph tr2_ph=1.0d-10, prefix='YS', fildvscf='YSdv', amass(1)=88.91, amass(2)=32.07, outdir='./', fildyn='YS.dyn', electron_phonon='interpolated', trans=.true., ldisp=.true., nq1=5, nq2=5, nq3=5 / 包含星號(hào)的動(dòng)力學(xué)矩陣如下: Dynamical Matrix in cartesian axes q = ( 0.000000000 0.000000000 0.000000000 ) 1 1 ************ 0.00000000 0.00000393 0.00000000 0.00000565 0.00000000 0.00000393 0.00000000 ************ 0.00000000 -5.33513339 0.00000000 0.00000565 0.00000000 -5.33513339 0.00000000 ************ 0.00000000 1 2 -20.10902729 0.00000000 0.00000003 0.00000000 -0.00000013 0.00000000 0.00000003 0.00000000 -20.10401689 0.00000000 0.00217171 0.00000000 -0.00000013 0.00000000 0.00229938 0.00000000 8.04564879 0.00000000 1 3 -4.78663550 0.00000000 0.00000001 0.00000000 -0.00000003 0.00000000 0.00000001 0.00000000 -4.78448266 0.00000000 -0.00304844 0.00000000 -0.00000003 0.00000000 -0.00153273 0.00000000 2.20662886 0.00000000 1 4 ************ 0.00000000 -0.00000396 0.00000000 -0.00000549 0.00000000 -0.00000396 0.00000000 ************ 0.00000000 5.33308811 0.00000000 -0.00000549 0.00000000 5.33741458 0.00000000 ************ 0.00000000 |
至尊木蟲 (著名寫手)

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