24小时热门版块排行榜

>论坛更新日志 (3142)
>虫友互识 (393)
>考博 (197)
>导师招生 (190)
>文献求助 (150)
>基金申请 (131)
>休闲灌水 (97)
>仿真模拟 (45)
>文学芳草园 (42)
>论文投稿 (28)
>硕博家园 (26)
>博后之家 (21)
>公派出国 (19)
>考研 (19)
>找工作 (18)
>催化 (17)

返回列表

future_wl

木虫 (著名写手)

应助: 87 (初中生)
金币: 3295.4
散金: 1881
红花: 5
帖子: 1404
在线: 676.6小时
虫号: 950891
注册: 2010-01-30
性别: GG
专业: 凝聚态物性I:结构、力学和

[求助] Error in routine read_namelists (1): reading namelist ions 求助

用pw.x运行.in文件老是出现错误：
   Program PWSCF v.5.1.2 starts on 29May2015 at 16:47:43

   This program is part of the open-source Quantum ESPRESSO suite
   for quantum simulation of materials; please cite
      "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
      URL http://www.quantum-espresso.org",
   in publications or presentations arising from this work. More details at
   http://www.quantum-espresso.org/quote

   Parallel version (MPI), running on    1 processors
   Waiting for input...
   Reading input from standard input

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine  read_namelists (1):
   reading namelist ions
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

   stopping ...
In: PMI_Abort(1, application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0)
Killed

ags.in文件内容如下：

&CONTROL
calculation='relax',
restart_mode='from_scratch',
nstep=100,
prefix='AgGaS2',
pseudo_dir='~/qe/upf_files',
outdir='./tmp'
tstress=.true.
tprnfor=.true.
etot_conv_thr=1.0D-4
forc_conv_thr=1.0D-3
/
&SYSTEM
ibrav=7,
celldm(1)=2.955,
celldm(3)=1.863,
nat=16,
ntyp=3,
ecutwfc=45,
/
&IONS
ion_dynamics= 'bfgs',
pot_extrapolation='second_order',
wfc_extrapolation='second_order',
upscale = 100.D0 ,
bfgs_ndim = 1 ,
trust_radius_max = 0.8D0 ,
trust_radius_min = 1.D-3 ,
trust_radius_ini = 0.5D0 ,
w_1 = 0.01D0 ,
w_2 = 0.5D0 ,
/
&ELECTRONS
conv_thr=1.0D-7
mixing_beta=0.7D0
/
ATOMIC_SPECIES
Ag 108 Ag.pz-dn-kjpaw_psl.0.1.UPF
Ga 70 Ga.pz-dn-kjpaw_psl.0.2.UPF
S  32 S.pz-n-kjpaw_psl.0.1.UPF
ATOMIC_POSITIONS {crystal}
Ag 0.000000000       0.000000000       0.000000000
Ag 0.500000000       0.000000000       0.750000000
Ag 0.500000000       0.500000000       0.500000000
Ag 0.000000000       0.500000000       0.250000000
Ga 0.000000000       0.000000000       0.500000000
Ga 0.500000000       0.000000000       0.250000000
Ga 0.500000000       0.500000000       0.000000000
Ga 0.000000000       0.500000000       0.750000000
S  0.282200009       0.250000000       0.125000000
S  0.717800021       0.750000000       0.125000000
S  0.250000000       0.717800021       0.875000000
S  0.750000000       0.282200009       0.875000000
S  0.217799991       0.250000000       0.625000000
S  0.782199979       0.750000000       0.625000000
S  0.750000000       0.217799991       0.375000000
S  0.250000000       0.782199979       0.375000000
K_POINTS {automatic}
7 7 5 0 0 0

是&IONS 那一段写法有问题吗？我用的是PAW的LDA
刚学QE，多谢各位指导！

回复此楼