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求助！ QE算graphene二阶力常数， 输出文件中没有dielectric tensor 结果是F
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求助！ QE算graphene二阶力常数， 输出文件中没有dielectric tensor 和Born effective charge tensor， 结果是F.求大神帮忙！！！ 以下是提交的CODE以及输出结果 （1） code: # self-consistent calculation cat > graphene.scf.in << EOF &control calculation=\'scf\' restart_mode=\'from_scratch\', tstress = .true. tprnfor = .true. prefix=\'graphene\', pseudo_dir = \'$PSEUDO_DIR/\', outdir=\'$TMP_DIR/\' / &system ibrav = 4, celldm(1)=4.61093173d0, celldm(3)=7.37704918d0, nat = 2, ntyp = 1, occupations = \'smearing\', smearing = \'mv\', degauss = 0.05d0, ecutwfc = 80.0, nbnd = 8, / &electrons conv_thr = 1.0d-8, mixing_mode = \'plain\', mixing_beta = 0.7, diagonalization = \'david\', / ATOMIC_SPECIES C 12.010700d0 C.pz-vbc.UPF ATOMIC_POSITIONS {crystal} C 0.0000000000d0 0.0000000000d0 0.5000000000d0 C 0.3333333333d0 0.6666666667d0 0.5000000000d0 K_POINTS {automatic} 28 28 1 0 0 0 EOF $ECHO " running the scf calculation...\\c" $PW_COMMAND < graphene.scf.in > graphene.scf.out check_failure $? $ECHO " done" # phonon calculation on a (14141) uniform grid of q-points cat > graphene.ph.in << EOF phonons of inas &inputph tr2_ph=1.0d-14, prefix=\'graphene\', ldisp=.true., nq1=9, nq2=9, nq3=1 amass(1)= 12.010700d0, outdir=\'$TMP_DIR/\', fildyn=\'graphene.dyn\', / EOF $ECHO " running the phonon calculation ...\\c" $PH_COMMAND < graphene.ph.in > graphene.ph.out check_failure $? $ECHO " done" cat > q2r.in <<EOF &input fildyn=\'graphene.dyn\', zasr=\'simple\', flfrc=\'graphene991.fc\' / EOF $ECHO " transforming C(q) => C(R)...\\c" $Q2R_COMMAND < q2r.in > q2r.out check_failure $? $ECHO " done" (2) output file: 1 2 4 4.6109317 0.0000000 7.3770492 0.0000000 0.0000000 0.0000000 1 \'C \' 10947.083358978085 1 1 0.0000000000 0.0000000000 3.6885245900 2 1 -0.0000000001 0.5773502692 3.6885245900 F 9 9 1 1 1 1 1 ... 输出结果是F |
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2016-11-01 07:52:59, 94.83 K
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