版块导航: 正在加载中...

登录注册

应《网络安全法》要求，自2017年10月1日起，未进行实名认证将不得使用互联网跟帖服务。为保障您的帐号能够正常使用，请尽快对帐号进行手机号验证，感谢您的理解与支持！

24小时热门版块排行榜石溪大学接受考研调剂申请>

【调剂】北京石油化工学院2024年16个专业接受调剂

返回列表

【悬赏金币】回答本帖问题，作者xyj890825将赠送您 8 个金币

当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖

xyj890825

新虫 (初入文坛)

应助: 0 (幼儿园)
金币: 214
帖子: 7
在线: 7.1小时
虫号: 4261296
注册: 2015-12-02
专业: 材料物理化学

[求助] 求大神帮忙看neb代码是否正确

我的输入代码如下，求帮忙看下是否正确

BEGIN
BEGIN_PATH_INPUT
&PATH
restart_mode    = 'from_scratch'
string_method    = 'neb',
nstep_path       = 200,
ds             = 2.D0,
opt_scheme       = 'broyden',
num_of_images    = 9,
CI_scheme       = 'no-CI',
path_thr       = 0.1D0,
/
END_PATH_INPUT
BEGIN_ENGINE_INPUT
&CONTROL
prefix       = 'NEB1'
outdir       = '/home/qeuser/susan/NEB1',
pseudo_dir    = '/home/qeuser/SSSP_acc_PBE',
/
&SYSTEM
  ibrav=1, celldm(1)=20.0000,
  nat=18,
  ntyp=2,
  ecutwfc=25.0,
  ecutrho=200.0,
  occupations='smearing',
  smearing='gaussian',
  degauss=0.01,
  nspin=1,
/

&ELECTRONS
  mixing_mode='plain',
  mixing_beta=0.2,
  conv_thr=1.0d-8,
  electron_maxstep=200,
/
&IONS
  pot_extrapolation = 'second_order',
  wfc_extrapolation = 'second_order',
  ion_dynamics='bfgs',
/

ATOMIC_SPECIES
H H.pbe-rrkjus_psl.0.1.UPF
C 12.010700d0 C_pbe_v1.2.uspp.F.UPF

BEGIN_POSITIONS
FIRST_IMAGE
ATOMIC_POSITIONS {angstrom}
C       6.098316160 3.760656270 4.654408584
C       5.535560000 5.029242896 4.000000000
C       5.535560000 2.491939382 4.000000000
C       4.000840929 5.027202726 4.000000000
C       4.000950457 2.493714962 4.000000000
C       3.441730882 3.760373055 3.339304890
H       5.825930677 3.760664232 5.733651283
H       7.207790908 3.760649901 4.611224167
H       5.898266497 5.087596300 2.948897106
H       5.921942861 5.933612152 4.514551016
H       5.898578752 2.433310631 2.949074312
H       5.922060506 1.587859796 4.515020902
H       3.637454955 2.444160918 5.051149794
H       3.611787526 1.587642834 3.490637392
H       3.637077165 5.076985202 5.050984568
H       3.611543166 5.933006456 3.490221051
H       2.332375720 3.760276416 3.383439061
H       3.714361008 3.760355870 2.259592492

LAST_IMAGE
ATOMIC_POSITIONS {angstrom}
C       6.121592696 3.760535885 4.641499347
C       5.535560000 5.025712602 4.000000000
C       5.535560000 2.495388270 4.000000000
C       3.977918610 5.023959085 4.000000000
C       3.977930112 2.497154140 4.000000000
C       3.393609861 3.760551962 4.644872629
H       5.913189538 3.760513868 5.732562614
H       7.227121303 3.760507977 4.543954834
H       5.908541836 5.092099491 2.955785191
H       5.923102018 5.926437334 4.518072829
H       5.908479393 2.429064594 2.955753950
H       5.923126757 1.594603868 4.517936370
H       3.590403695 1.596442101 4.516411429
H       3.603091688 2.435078428 2.956089377
H       3.590454294 5.924681359 4.516455545
H       3.603071258 5.086031218 2.956078488
H       3.602033618 3.760529459 5.735973241
H       2.288228742 3.760541827 4.546696293
END_POSITIONS

K_POINTS {gamma}

END_ENGINE_INPUT
END

回复此楼

» 猜你喜欢

1楼2017-10-11 18:37:15

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

huichaol

新虫 (初入文坛)

应助: 0 (幼儿园)
金币: 3
帖子: 8
在线: 56分钟
虫号: 9059074
注册: 2018-06-13

很厉害的样子

发自小木虫Android客户端