| 查看: 2658 | 回复: 8 | |||
| 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 | |||
liqizuiyang木虫 (著名写手)
|
[求助]
"starting and expected charges differ"有虫友碰到过这个错误吗？ 已有1人参与
|
||
|
如题。 最近在算一个奇数电子体系。scf计算没问题，nscf计算一直报错。 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% task # 6 from potinit : error # 1 starting and expected charges differ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 不知哪位高人知道如何解决？ 附scf和nscf计算的输入文件。 scf.in ---------------------------------------------------------------------------------- &CONTROL prefix = 'pristine' calculation = 'scf' restart_mode = 'from_scratch' pseudo_dir = './' outdir = './' wfcdir = './' verbosity = 'high' wf_collect = .TRUE. / &SYSTEM ibrav = 0 celldm(1) = 1.889726125 ntyp = 3 nat = 16 ecutwfc = 60 force_symmorphic = .TRUE. occupations = 'smearing' smearing = 'gaussian' degauss = 0.02 nbnd = 36 nspin = 2 starting_magnetization(1) = 0.0 starting_magnetization(2) = 0.0 starting_magnetization(3) = 0.3 / &ELECTRONS electron_maxstep = 250 conv_thr = 1.0d-10 mixing_mode = 'plain' mixing_beta = 0.7 mixing_ndim = 8 diagonalization = 'david' diago_david_ndim = 4 diago_full_acc = .TRUE. / ATOMIC_SPECIES O 15.999 O.pbe-mt_fhi.UPF Mg 24.3 Mg.pbe-mt_fhi.UPF Sc 44.956 Sc.pbe-mt_fhi.UPF CELL_PARAMETERS {alat} 4.305914683 4.305914683 0.000000000 0.000000000 4.305914683 4.305914683 4.305914683 0.000000000 4.305914683 ATOMIC_POSITIONS {crystal} O 0.250000000 0.250000000 0.250000000 O 0.740711820 0.259288180 0.259288180 O 0.259288180 0.740711820 0.259288180 O 0.740711820 0.740711820 0.259288180 O 0.259288180 0.259288180 0.740711820 O 0.740711820 0.259288180 0.740711820 O 0.259288180 0.740711820 0.740711820 O 0.750000000 0.750000000 0.750000000 Mg 0.500000000 0.000000000 0.000000000 Mg 0.000000000 0.500000000 0.000000000 Mg 0.500000000 0.500000000 0.000000000 Mg 0.000000000 0.000000000 0.500000000 Mg 0.500000000 0.000000000 0.500000000 Mg 0.000000000 0.500000000 0.500000000 Mg 0.500000000 0.500000000 0.500000000 Sc 0.000000000 0.000000000 0.000000000 K_POINTS {automatic} 6 6 6 0 0 0 nscf.in ---------------------------------------------------------------------- &CONTROL prefix = 'pristine' calculation = 'nscf' restart_mode = 'from_scratch' pseudo_dir = './' outdir = './' wfcdir = './' verbosity = 'high' wf_collect = .TRUE. / &SYSTEM ibrav = 0 celldm(1) = 1.889726125 ntyp = 3 nat = 16 ecutwfc = 60 force_symmorphic = .TRUE. occupations = 'smearing' smearing = 'gaussian' degauss = 0.02 nbnd = 480 nspin = 2 / &ELECTRONS electron_maxstep = 250 conv_thr = 1.0d-10 mixing_mode = 'plain' mixing_beta = 0.7 mixing_ndim = 8 diagonalization = 'cg' diago_david_ndim = 4 diago_full_acc = .TRUE. / ATOMIC_SPECIES Mg 24.3 Mg.pbe-mt_fhi.UPF O 15.999 O.pbe-mt_fhi.UPF Sc 44.956 Sc.pbe-mt_fhi.UPF CELL_PARAMETERS {alat} 4.305914683 4.305914683 0.000000000 0.000000000 4.305914683 4.305914683 4.305914683 0.000000000 4.305914683 ATOMIC_POSITIONS {crystal} O 0.250000000 0.250000000 0.250000000 O 0.740711820 0.259288180 0.259288180 O 0.259288180 0.740711820 0.259288180 O 0.740711820 0.740711820 0.259288180 O 0.259288180 0.259288180 0.740711820 O 0.740711820 0.259288180 0.740711820 O 0.259288180 0.740711820 0.740711820 O 0.750000000 0.750000000 0.750000000 Mg 0.500000000 0.000000000 0.000000000 Mg 0.000000000 0.500000000 0.000000000 Mg 0.500000000 0.500000000 0.000000000 Mg 0.000000000 0.000000000 0.500000000 Mg 0.500000000 0.000000000 0.500000000 Mg 0.000000000 0.500000000 0.500000000 Mg 0.500000000 0.500000000 0.500000000 Sc 0.000000000 0.000000000 0.000000000 K_POINTS {automatic} 6 6 6 0 0 0 |
回复此楼» 猜你喜欢
337求调剂
已经有3人回复
-
又一批高校组建人工智能学院 师资行吗 不是骗人吗
已经有3人回复
-
申博/考博
已经有5人回复
-
申博
已经有3人回复
-
湖南大学刘巧玲课题组2026年第二批次博士研究生招生信息
已经有5人回复
-
求计算机方向调剂
已经有6人回复
-
通信工程求调剂！！！
已经有7人回复
-
26药学专硕105500求调剂
已经有8人回复
-
297，工科调剂?
已经有11人回复
-
申博自荐
已经有4人回复
» 本主题相关价值贴推荐，对您同样有帮助:
- 《Metal Matrix Composites_Custom-made Materials for Automotive & Aerospace》
已经有73人回复
- 【英美经典书籍】《Dictionary of Engineering》(第2版)【已搜索，无重复】
已经有81人回复
- 《Data Mining: Concepts, Models, Methods, and Algorithms》英文版&中文版
已经有103人回复
- 《Chemical Engineering Dynamics: An Intro to Modelling&Computer Simulation》
已经有51人回复
- 【英美经典书籍】《Chemistry from First Principles》【已搜索，无重复】
已经有149人回复
- 《Fluidization, Solids Handling, and Processing: Industrial Applications》
已经有34人回复
- 【英美经典书籍】《Neural Networks in Chemistry and Drug Design》(第2版)
已经有38人回复
- A subtle Chinglish phrase, "Mind acts upon mind"
已经有5人回复
- 【英美经典】《Goldfrank's Manual of Toxicologic Emergencies (中毒急诊手册)》
已经有30人回复
- 【课件】【英美小学课件083】《The Grass is Singing》【课本 + 教案 + 课堂活动】
已经有26人回复
- 【英美高中生物教材002】《Biology: An Illustrated Guide to Science》【无重复】
已经有247人回复
- 【2014年将要出版的书籍】《Quantum Theory: A Two-Time Success Story》
已经有321人回复
- 【职场英语技巧19】求职英语：五种技巧"摆平"面试官
已经有0人回复
- 【手机阅读小说】《Complete Ghost Stories (鬼故事大全)》【已搜索，无重复】
已经有12人回复
- 给<外文书籍求助板块>版主".net", 提供的证据
已经有4人回复
- From FACEBOOK--"Interesting Facts Around The World" O(∩_∩)O
已经有21人回复
- SCOPUS2011寻找青年科学之星"第二轮评审入围名单
已经有1人回复
- "My name is Khan"
已经有6人回复
- 求助“校样"时"AUTHOR QUERY FORM"中一句话的意思
已经有6人回复
【答案】应助回帖
★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★
感谢参与，应助指数 +1
ljw4010: 金币+1, 谢谢指导解答！ 2014-11-08 10:02:34
liqizuiyang: 金币+30, ★有帮助 2014-11-10 14:52:00
感谢参与，应助指数 +1
ljw4010: 金币+1, 谢谢指导解答！ 2014-11-08 10:02:34
liqizuiyang: 金币+30, ★有帮助 2014-11-10 14:52:00
|
看一下：http://trac-foundry.lbl.gov/trac ... potinit.f90?rev=527 你的问题出现在第184行，是由于电荷数设置问题，如果设置tot_charge应该有帮助。 |
3楼2014-11-07 21:41:33
2楼2014-11-07 21:36:05
liqizuiyang
木虫 (著名写手)
- 应助: 59 (初中生)
- 金币: 6859.5
- 散金: 261
- 红花: 94
- 帖子: 2093
- 在线: 708.9小时
- 虫号: 2366686
- 注册: 2013-03-21
- 性别: GG
- 专业: 凝聚态物性 II ：电子结构
4楼2014-11-08 10:11:38
6楼2014-11-17 15:40:11
