Quantum Espresso + Phonopy 计算声子过程

以Ammonia (N4H12) 为例。

 

第一步： 松弛结构/ Geometry Optimization

 

Input:

 &control
    calculation = 'relax',
    nstep = 300,
    etot_conv_thr = 1.0d-4,
    forc_conv_thr = 2.0d-3,
    restart_mode = 'from_scratch',
    prefix = 'ammonia',
    outdir = 'Waves',
    pseudo_dir = '/home/z8j/svn_personal/qe/pp'
 /
 &system
    ibrav = 0,
    ntyp = 2,
    nat = 16,
    occupations = 'fixed',
    ecutwfc = 80
 /
 &electrons
    mixing_beta = 0.7,
    conv_thr = 1.d-8,
    electron_maxstep = 1000,
    startingwfc = 'atomic+random'
 /
 &ions
    ion_positions = "default"
 /

ATOMIC_SPECIES
 H  1.000  H.pbe-rrkjus.UPF
 N  14.000 N.pbe-rrkjus.UPF

CELL_PARAMETERS angstrom
 5.1305 0.0000 0.0000
 0.0000 5.1305 0.0000
 0.0000 0.0000 5.1305

K_POINTS automatic
  4 4 4 1 1 1

ATOMIC_POSITIONS angstrom
N       1.0789441   1.0789441   1.0789441
N       1.4863058   4.0515558   3.6441941
N       3.6441941   1.4863058   4.0515558
N       4.0515558   3.6441941   1.4863058
H       1.9095721   1.3477823   0.5710246
H       1.9942253   3.2209279   3.9130323
H       3.1362746   0.6556779   3.7827176
H       4.5594753   4.4748221   1.2174676
H       1.3477823   0.5710246   1.9095721
H       1.2174676   4.5594753   4.4748221
H       3.2209279   3.9130323   1.9942253
H       0.5710246   1.9095721   1.3477823
H       0.6556779   3.7827176   3.1362746
H       4.4748221   1.2174676   4.5594753
H       3.9130323   1.9942253   3.2209279
H       3.7827176   3.1362746   0.6556779

然后Run pw.x:

PBS file:

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