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[求助]
MgB2超導(dǎo)轉(zhuǎn)變溫度
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最近在學(xué)習(xí)用quantum espresso計(jì)算超導(dǎo)轉(zhuǎn)變溫度，所以就用比較成熟的MgB2體系作為例子進(jìn)行實(shí)際的計(jì)算。但是計(jì)算結(jié)果與實(shí)驗(yàn)值差距很大，實(shí)驗(yàn)值是39.3 K，而我最高只能算到4.1 K，想盡各種辦法也沒(méi)能有效提高，不知道是參數(shù)設(shè)置的不對(duì)還是贗勢(shì)選擇有問(wèn)題�？吹接行┪墨I(xiàn)用QE計(jì)算的MgB2的轉(zhuǎn)變溫度與實(shí)驗(yàn)值復(fù)合的很好。但是自己計(jì)算的就是不對(duì)，有這方面經(jīng)驗(yàn)的蟲友請(qǐng)幫忙看一下輸入文件，有什么地方是可以改進(jìn)或是改正的。謝謝了！ cat > mgb2.scf.fit.in << EOF &control calculation='scf' restart_mode='from_scratch', prefix='mgb2', etot_conv_thr = 1.0d-8 forc_conv_thr = 1.0d-7 pseudo_dir = '$PSEUDO_DIR/', outdir='$TMP_DIR/' / &system ibrav= 4, celldm(1) =5.8124, celldm(3)=1.1483, nat= 3, ntyp= 2, ecutwfc =60.0, ecutrho =600, occupations='smearing', smearing='methfessel-paxton', degauss=0.04, la2F = .true., / &electrons conv_thr = 1.0d-8 mixing_beta = 0.7 / &IONS / &CELL press = 0.0 cell_factor = 1.5d0 / ATOMIC_SPECIES Mg 24.305 Mg.pw91-np-van.UPF B 10.811 B.pw91-n-van_ak.UPF ATOMIC_POSITIONS {crystal} Mg 0.000000000 0.000000000 0.000000000 B 0.333333333 0.666666667 0.500000000 B 0.666666667 0.333333333 0.500000000 K_POINTS {automatic} 32 32 32 0 0 0 EOF $ECHO " running the scf calculation with dense k-point grid...\c" $PW_COMMAND < mgb2.scf.fit.in > mgb2.scf.fit.out check_failure $? $ECHO " done" # # SCF at k-mesh good enough for phonons # cat > mgb2.scf.in << EOF &control calculation='scf' restart_mode='from_scratch', prefix='mgb2', etot_conv_thr = 1.0d-8 forc_conv_thr = 1.0d-7 pseudo_dir = '$PSEUDO_DIR/', outdir='$TMP_DIR/' / &system ibrav= 4, celldm(1) =5.8124, celldm(3)=1.1483, nat= 3, ntyp= 2, ecutwfc = 60.0,ecutrho = 600, occupations='smearing', smearing='methfessel-paxton', degauss=0.04 / &electrons conv_thr = 1.0d-8 mixing_beta = 0.7 / &IONS / &CELL press = 0.0 cell_factor = 1.5d0 / ATOMIC_SPECIES Mg 24.305 Mg.pw91-np-van.UPF B 10.811 B.pw91-n-van_ak.UPF ATOMIC_POSITIONS {crystal} Mg 0.000000000 0.000000000 0.000000000 B 0.333333333 0.666666667 0.500000000 B 0.666666667 0.333333333 0.500000000 K_POINTS {automatic} 16 16 16 0 0 0 EOF $ECHO " running the scf calculation...\c" $PW_COMMAND < mgb2.scf.in > mgb2.scf.out check_failure $? $ECHO " done" # cat > mgb2.elph.in << EOF Electron-phonon coefficients for LiCs &inputph iverbosity=1 tr2_ph=1.0d-12, prefix='mgb2', fildvscf='mgb2dv', amass(1)=24.305, amass(2)=10.811, outdir='$TMP_DIR/', fildyn='mgb2.dyn', electron_phonon='interpolated', trans=.true., ldisp=.true. nq1=8, nq2=8, nq3=8 / EOF $ECHO " running the el-ph calculation...\c" $PH_COMMAND < mgb2.elph.in > mgb2.elph.out check_failure $? $ECHO " done" # # q2r and matdyn # cat > q2r.in << EOF &input zasr='simple', fildyn='mgb2.dyn', flfrc='mgb2.fc', la2F=.true. / EOF $ECHO " running q2r...\c" $Q2R_COMMAND < q2r.in > q2r.out check_failure $? $ECHO " done" # # # cat > matdyn.in.freq << EOF &input asr='simple', amass(1)=24.305, amass(2)=10.811, flfrc='mgb2.fc', flfrq='mgb2.freq', la2F=.true., dos=.false. / 19 0.000 0.0 0.0 0.0 0.125 0.0 0.0 0.0 0.250 0.0 0.0 0.0 0.375 0.0 0.0 0.0 0.500 0.0 0.0 0.0 0.750 0.0 0.0 0.0 1.000 0.0 0.0 0.0 0.825 0.125 0.125 0.0 0.750 0.250 0.250 0.0 0.625 0.375 0.375 0.0 0.500 0.500 0.500 0.0 0.325 0.325 0.325 0.0 0.250 0.250 0.250 0.0 0.125 0.125 0.125 0.0 0.000 0.000 0.000 0.0 0.125 0.125 0.000 0.0 0.250 0.250 0.000 0.0 0.325 0.325 0.000 0.0 0.500 0.500 0.000 0.0 EOF $ECHO " running matdyn for frequency calculation...\c" $MATDYN_COMMAND < matdyn.in.freq > matdyn.out.freq check_failure $? $ECHO " done" # # # cat > matdyn.in.dos << EOF &input asr='simple', amass(1)=24.305, amass(2)=10.811, flfrc='mgb2.fc', flfrq='mgb2.freq', la2F=.true., dos=.true. fldos='phonon.dos', nk1=10, nk2=10, nk3=10, ndos=50 / EOF $ECHO " running matdyn for a2F(omega) calculation...\c" $MATDYN_COMMAND < matdyn.in.dos > matdyn.out.dos check_failure $? $ECHO " done" # # # cat > lambda.in << EOF 50 0.05 1 ! emax (something more than highest phonon mode in THz), degauss, smearing method 1 ! Number of q-points for which EPC is calculated, /其余的q點(diǎn)會(huì)在計(jì)算Tc是加上。 0.000000 0.000000 0.000000 1 elph. 0.000000. 0.000000. 0.000000 0.10 ! \mu the Coloumb coefficient in the modified ! Allen-Dynes formula for T_c (via \omega_log) EOF $ECHO " running lambda.x for lambda calculation...\c" $LAMBDA_COMMAND < lambda.in > lambda.out check_failure $? $ECHO " done" |
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