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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)行實際的計算。但是計算結(jié)果與實驗值差距很大，實驗值是39.3 K，而我最高只能算到4.1 K，想盡各種辦法也沒能有效提高，不知道是參數(shù)設(shè)置的不對還是贗勢選擇有問題�？吹接行┪墨I(xiàn)用QE計算的MgB2的轉(zhuǎn)變溫度與實驗值復(fù)合的很好。但是自己計算的就是不對，有這方面經(jīng)驗的蟲友請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)會在計算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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3樓2014-06-24 07:32:39
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