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liuliuhot

铜虫 (初入文坛)

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金币: 176.8
帖子: 23
在线: 6.5小时
虫号: 2887814
注册: 2013-12-22
专业: 凝聚态物性 II ：电子结构

[求助] 新手求助Quantum-Espresso 读取input文件失败已有2人参与

我编写了一个QE的输入文件，但是运行总是报错，求高手指点：

输入文件如下：
&CONTROL
calculation = 'scf',
restart_mode = 'from_scratch',
pseudo_dir = './',
outdir ='./',
prefix = 'GdMn2O5',
tstress = .true.,
tprnfor = .true.,
/
&SYSTEM
librav = 8, A= 14.7062, B=8.5371, C=5.6807, nat = 64, ntyp = 5, ecutwfc = 30.0, ecutrho = 240.0,
occupations = 'smearing', smearing = 'gaussian', degauss=0.02,
nspin =2,
starting_magnetization(1) = 1.0 ,starting_magnetization(2)= -1.0, starting_magnetization(3)=1.0, starting_magnetization(4)=-1.0 ,starting_magnetization(5) =0.0,
lda_plus_u = .TRUE.,
Hubbard_U(1)=6.0 ,Hubbard_U(2)=6.0,Hubbard_U(3)=3.0,Hubbard_U(4)=3.0,Hubbard_U(5)=0.0,
#starting_ns_eigenvalue(m,ispin,I)=
/
&electrons
diagonalization='david',
conv_thr= 1.0e-6,
mixing_beta=0.7,
#mixing_fixed_ns,
/
ATOMIC_SPECIES
Gd1 157.25 Gd.pbe-mt_fhi.UPF
Gd2 157.25 Gd.pbe-mt_fhi.UPF
Mn1 54.94 Mn.pbe-mt_fhi.UPF
Mn2 54.94 Mn.pbe-mt_fhi.UPF
O 16.00 O.pbe-kjpaw.UPF
ATOMIC_POSITIONS {crystal}
Gd1 0.069750004 0.171599999 0
Gd2 0.569750004 0.171599999 0
Gd1 0.430249989 0.828400016 0
Gd2 0.930249989 0.828400016 0
Gd1 0.180249989 0.671599984 0
Gd2 0.680249989 0.671599984 0
Gd2 0.319750011 0.328400016 0
Gd1 0.819750011 0.328400016 0
Mn2 0 0.5 0.255100012
Mn1 0.5 0.5 0.255100012
Mn2 0 0.5 0.744899988
Mn1 0.5 0.5 0.744899988
Mn2 0.25 0 0.744899988
Mn1 0.75 0 0.744899988
Mn2 0.25 0 0.255100012
Mn1 0.75 0 0.255100012
Mn1 0.205899999 0.351799995 0.5
Mn2 0.705899999 0.351799995 0.5
Mn2 0.294099987 0.648200035 0.5
Mn1 0.794099987 0.648200035 0.5
Mn2 0.044100002 0.851799965 0.5
Mn1 0.544100002 0.851799965 0.5
Mn1 0.455900014 0.148200005 0.5
Mn2 0.955900014 0.148200005 0.5
O 0 0 0.269699991
O 0.5 0 0.269699991
O 0 0 0.730300009
O 0.5 0 0.730300009
O 0.25 0.5 0.730300009
O 0.75 0.5 0.730300009
O 0.25 0.5 0.269699991
O 0.75 0.5 0.269699991
O 0.076300003 0.448599994 0
O 0.576300003 0.448599994 0
O 0.423700005 0.551400006 0
O 0.923700005 0.551400006 0
O 0.173700005 0.948599994 0
O 0.673700005 0.948599994 0
O 0.326299995 0.051400006 0
O 0.826299995 0.051400006 0
O 0.072700002 0.435600013 0.5
O 0.572700002 0.435600013 0.5
O 0.427300006 0.564399958 0.5
O 0.927300006 0.564399958 0.5
O 0.177300006 0.935600042 0.5
O 0.677300006 0.935600042 0.5
O 0.322699994 0.064399987 0.5
O 0.822699994 0.064399987 0.5
O 0.199699998 0.207599998 0.245000005
O 0.699699998 0.207599998 0.245000005
O 0.300300002 0.792400002 0.754999995
O 0.800300002 0.792400002 0.754999995
O 0.300300002 0.792400002 0.245000005
O 0.800300002 0.792400002 0.245000005
O 0.199699998 0.207599998 0.754999995
O 0.699699998 0.207599998 0.754999995
O 0.050300002 0.707599998 0.754999995
O 0.550300002 0.707599998 0.754999995
O 0.449699998 0.292400002 0.245000005
O 0.949699998 0.292400002 0.245000005
O 0.449699998 0.292400002 0.754999995
O 0.949699998 0.292400002 0.754999995
O 0.050300002 0.707599998 0.245000005
O 0.550300002 0.707599998 0.245000005
K_POINTS (automatic)
1 2 4 0 0 0

输出如下
   Reading input from scf.in

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
   Error in routine  read_namelists (5010):
   reading namelist system
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

   stopping ...

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