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[求助]
求助ZnO单层声子计算
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刚刚接触PWSCF，用ZnO单层做尝试，计算的声子总是不对，在gamma点处的计算结果如下： omega( 1) = -4.186512 [THz] = -139.647010 [cm-1] ( 0.666757 0.000000 0.019032 0.000000 0.000000 0.000000 ) ( 0.744729 0.000000 0.021257 0.000000 0.000000 0.000000 ) omega( 2) = -4.186512 [THz] = -139.647010 [cm-1] ( 0.019032 0.000000 -0.666757 0.000000 -0.000000 0.000000 ) ( 0.021257 0.000000 -0.744729 0.000000 0.000000 0.000000 ) omega( 3) = 1.330295 [THz] = 44.373869 [cm-1] ( -0.000000 0.000000 -0.000000 0.000000 -0.815519 0.000000 ) ( 0.000000 0.000000 0.000000 0.000000 -0.578730 0.000000 ) omega( 4) = 7.850469 [THz] = 261.863452 [cm-1] ( -0.000000 0.000000 -0.000000 0.000000 -0.171074 0.000000 ) ( 0.000000 0.000000 0.000000 0.000000 0.985258 0.000000 ) omega( 5) = 17.606727 [THz] = 587.297190 [cm-1] ( 0.000819 0.000000 0.263621 0.000000 -0.000000 0.000000 ) ( -0.002996 0.000000 -0.964621 0.000000 0.000000 0.000000 ) omega( 6) = 17.606727 [THz] = 587.297190 [cm-1] ( 0.263621 0.000000 -0.000819 0.000000 -0.000000 0.000000 ) ( -0.964621 0.000000 0.002996 0.000000 0.000000 0.000000 ) 计算过程是，首先做自洽计算（原子位置已经经过严格的优化） &control calculation = 'scf' restart_mode='from_scratch', prefix='zno-001', tstress = .true. tprnfor = .true. pseudo_dir = '/home/LAB/byqu/Pseudpo-pwscf', outdir='./tmp' / &system ibrav= 4, a= 3.28 , c=15.0, nat= 2, ntyp= 2, ecutwfc = 325.0 , / &electrons diagonalization='david' mixing_mode = 'plain' mixing_beta = 0.7 conv_thr = 1.0d-8 / ATOMIC_SPECIES Zn 65.39 Zn.pbe-d-hgh.UPF O 15.9994 O.pbe-hgh.UPF ATOMIC_POSITIONS {crystal} Zn 0.6666666699999979 0.3333333300000021 0.5000000000000000 O 0.3333333300000021 0.6666666699999979 0.5000000000000000 K_POINTS {automatic} 9 9 1 0 0 0 然后做声子计算 phonons for ZnO-monolayer &inputph tr2_ph = 1.0d-12 prefix = 'zno-001' outdir = './tmp' amass(1) = 65.39 amass(2) = 15.9994 fildyn = 'zno-001.dyn' trans = .true. ldisp = .true. nq1=15, nq2=15, nq3=1 / 换了几个赝势，计算结果都问题，请问：问题出现在哪啊？我都急死了 |
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