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xijinyang

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[交流] 【求助】运行q2r时候报错！

我想计算graphene的电声相互作用量，在计算到第四步q2r.x（由倒空间的动力学矩阵元变为实空间的）报错，具体错误提示是：
   from init : error #       1
   nc already filled: wrong q grid or wrong nr

我的第一步较密k-mesh的scf的输入文件为：

&control
calculation = 'scf'
restart_mode='from_scratch'
wf_collect=.true.
outdir = './scf'
prefix = 'graphene'
pseudo_dir = './'
/
&system
ibrav = 4
celldm(1) = 4.65088, celldm(3)=3.0119
nat = 2
ntyp = 1
nbnd = 16
ecutwfc = 60
occupations = 'smearing'
degauss = 0.001
smearing = 'gaussian'
la2F = .true.
/
&electrons
conv_thr = 1.D-8
diagonalization = 'david'
/
ATOMIC_SPECIES
C 12.0107 C.pz-vbc.UPF
ATOMIC_POSITIONS {crystal}
C  6.6666765924E-01  3.3333531848E-01  2.6727647101E-51
C  3.3333234076E-01  6.6666468152E-01 -2.6727647101E-51
K_POINTS {automatic}
72 72 1 0 0 0

第二步较疏k-mesh的scf输入文件为：
&control
calculation = 'scf'
restart_mode='from_scratch'
wf_collect=.true.
outdir = './scf'
prefix = 'graphene'
pseudo_dir = './'
/
&system
ibrav = 4
celldm(1) = 4.65088, celldm(3)=3.0119
nat = 2
ntyp = 1
nbnd = 16
ecutwfc = 60
occupations = 'smearing'
degauss = 0.001
smearing = 'gaussian'
/
&electrons
conv_thr = 1.D-8
diagonalization = 'david'
/
ATOMIC_SPECIES
C 12.0107 C.pz-vbc.UPF
ATOMIC_POSITIONS {crystal}
C  6.6666765924E-01  3.3333531848E-01  2.6727647101E-51
C  3.3333234076E-01  6.6666468152E-01 -2.6727647101E-51
K_POINTS {automatic}
36 36 1 0 0 0

第三步较疏q-mesh的ph.x的输入文件为：

Electron-phonon coefficients for graphene
&inputph
recover = .true.
tr2_ph=1.0d-14
prefix='graphene'
fildvscf='graphene_dv'
amass(1)=12.0107
outdir='./scf'
fildyn='graphene.dyn'
elph=.true.
trans=.true.
ldisp=.true.
nq1=24, nq2=24, nq3=1
/

第四步q2r.x的输入文件为：
&input
zasr='simple',
fildyn='graphene.dyn',
flfrc='graphene.fc',
la2F=.true.
/

难道是我q-mesh取得有问题？请大家指教！谢谢！

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