24小时热门版块排行榜

返回列表

Master陈超

新虫 (小有名气)

应助: 0 (幼儿园)
金币: 36.9
散金: 70
帖子: 77
在线: 29.6小时
虫号: 7126733
注册: 2017-09-01
性别: GG
专业: 机械摩擦学与表面技术

[求助] QE-CPPP

筒子们好，本小硕在使用QE-cppp时遇到一个问题，求帮忙。
  Message from routine get_command_line:
   unexpected argument # 2    :-in

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
   Error in routine  cppp (1):
   Cannot open file /public/home/h2o/tempdir//h2o_mol_51.save//data-file.xml
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

   stopping ...
in文件如下：
&control
title = ' Water Molecule ',
calculation = 'cp',
restart_mode = 'from_scratch',
ndr = 51,
ndw = 51,
nstep  = 50,
iprint = 10,
isave  = 100,
tstress = .TRUE.,
tprnfor = .TRUE.,
dt = 5.0d0,
etot_conv_thr = 1.d-9,
ekin_conv_thr = 1.d-4,
prefix = 'h2o_mol'
pseudo_dir='/public/home/pseudo/',
outdir='//public/home//h2o.text/tempdir/',
/
&system
ibrav = 14,
celldm(1) = 12.0,
celldm(2) = 1.0,
celldm(3) = 1.0,
celldm(4) = 0.0,
celldm(5) = 0.0,
celldm(6) = 0.0,
nat  = 3,
ntyp = 2,
nbnd = 4,
ecutwfc = 80.0,
input_dft = 'BLYP'
/
&electrons
emass = 400.d0,
emass_cutoff = 2.5d0,
orthogonalization = 'ortho',
ortho_eps = 5.d-8,
ortho_max = 15,
electron_dynamics = 'sd',
/
&ions
ion_dynamics = 'none',
ion_radius(1) = 0.8d0,
ion_radius(2) = 0.8d0,
/
&cell
cell_dynamics = 'none',
press = 0.0d0,
/
ATOMIC_SPECIES
O 16.0d0 O.blyp-mt.UPF
H 1.00d0 H.blyp-vbc.UPF
ATOMIC_POSITIONS (bohr)
O    0.0099 0.0099 0.0000  0 0 0
H    1.8325 -0.2243 -0.0001  1 1 1
H -0.2243 1.8325 0.0002  1 1 1

回复此楼

» 猜你喜欢

1楼 2019-01-08 12:11:06

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

相关版块跳转我要订阅楼主 Master陈超的主题更新

返回列表