| 查看: 4982 | 回复: 16 | ||
| 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 | ||
[求助]
vasp分子动力学报错 已有3人参与
|
||
|
最近开始学习做vasp分子动力学，用实验得到的坐标数据和别人提供的INCAR例子稍作修改后进行计算。 报错如下： ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | VASP found 297 degrees of freedom | | the temperature will equal 2*E(kin)/ (degrees of freedom) | | this differs from previous releases, where T was 2*E(kin)/(3 NIONS). | | The new definition is more consistent | | | ----------------------------------------------------------------------------- POSCAR, INCAR and KPOINTS ok, starting setup FFT: planning ...( 4 ) reading WAVECAR prediction of wavefunctions initialized - no I/O entering main loop N E dE d eps ncg rms rms(c) RMM: 1 0.764392063216E+04 0.76439E+04 -0.67877E+05 744 0.153E+03 RMM: 2 0.162604293910E+04 -0.60179E+04 -0.16132E+05 744 0.684E+02 RMM: 3 0.355026647917E+04 0.19242E+04 -0.99770E+03 744 0.477E+02 RMM: 4 -0.355257110459E+03 -0.39055E+04 -0.34173E+04 2074 0.368E+02 RMM: 5 -0.556354687631E+03 -0.20110E+03 -0.20557E+03 2181 0.685E+01 0.104E+02 RMM: 6 -0.807969295148E+03 -0.25161E+03 -0.40985E+03 1730 0.976E+01 0.105E+02 RMM: 7 -0.518920100251E+03 0.28905E+03 -0.64031E+02 1489 0.525E+01 0.353E+01 RMM: 8 -0.499452185825E+03 0.19468E+02 -0.83667E+01 1584 0.143E+01 0.153E+01 RMM: 9 -0.503489505756E+03 -0.40373E+01 -0.90584E+01 1512 0.131E+01 0.286E+01 RMM: 10 -0.496681907434E+03 0.68076E+01 -0.12014E+01 1574 0.532E+00 0.127E+01 RMM: 11 -0.494480696413E+03 0.22012E+01 -0.59178E+00 1503 0.397E+00 0.362E+00 RMM: 12 -0.494307140858E+03 0.17356E+00 -0.97898E-01 1544 0.131E+00 0.170E+00 RMM: 13 -0.494289008337E+03 0.18133E-01 -0.26473E-01 1628 0.610E-01 0.150E+00 RMM: 14 -0.494254078873E+03 0.34929E-01 -0.10911E-01 1551 0.494E-01 0.679E-01 RMM: 15 -0.494248439290E+03 0.56396E-02 -0.26568E-02 1536 0.246E-01 0.438E-01 RMM: 16 -0.494246774664E+03 0.16646E-02 -0.89946E-03 1457 0.138E-01 0.310E-01 RMM: 17 -0.494245830769E+03 0.94389E-03 -0.40946E-03 1375 0.905E-02 0.165E-01 RMM: 18 -0.494245656830E+03 0.17394E-03 -0.10657E-03 1378 0.426E-02 0.116E-01 RMM: 19 -0.494245540146E+03 0.11668E-03 -0.65529E-04 1240 0.436E-02 0.581E-02 RMM: 20 -0.494245488923E+03 0.51223E-04 -0.12036E-04 865 0.199E-02 1 T= NaN E= NaN F= -.49424549E+03 E0= -.49424406E+03 EK= NaN SP= 0.00E+00 SK= NaN bond charge predicted REAL_OPT: internal ERROR: -48 -48 -48 32 REAL_OPT: internal ERROR: -48 -48 -48 32 REAL_OPT: internal ERROR: -48 -48 -48 32 REAL_OPT: internal ERROR: -48 -48 -48 32 REAL_OPT: internal ERROR: -48 -48 -48 32 REAL_OPT: internal ERROR: -48 -48 -48 32 REAL_OPT: internal ERROR: -48 -48 -48 32 REAL_OPT: internal ERROR: -48 -48 -48 32 REAL_OPT: internal ERROR: -48 -48 -48 32 REAL_OPT: internal ERROR: -48 -48 -48 32 REAL_OPT: internal ERROR: -48 -48 -48 32 REAL_OPT: internal ERROR: -48 -48 -48 32 Job /jobmgr/lsf8.0/8.0/linux2.6-glibc2.3-x86_64/bin/intelmpi_wrapper -np 12 /apps/soft/vasp/vasp.5.2/vasp.5.2/vasp TID HOST_NAME COMMAND_LINE STATUS TERMINATION_TIME ===== ========== ================ ======================= ===================00000 c19b15 /apps/soft/vasp/ Done 11/26/2013 16:48:30 00001 c19b15 /apps/soft/vasp/ Done 11/26/2013 16:48:30 00002 c19b15 /apps/soft/vasp/ Done 11/26/2013 16:48:30 00003 c19b15 /apps/soft/vasp/ Done 11/26/2013 16:48:30 00004 c19b15 /apps/soft/vasp/ Done 11/26/2013 16:48:30 00005 c19b15 /apps/soft/vasp/ Done 11/26/2013 16:48:30 00006 c19b15 /apps/soft/vasp/ Done 11/26/2013 16:48:30 00007 c19b15 /apps/soft/vasp/ Done 11/26/2013 16:48:30 00008 c19b15 /apps/soft/vasp/ Done 11/26/2013 16:48:30 00009 c19b15 /apps/soft/vasp/ Done 11/26/2013 16:48:30 00010 c19b15 /apps/soft/vasp/ Done 11/26/2013 16:48:30 00011 c19b15 /apps/soft/vasp/ Done 11/26/2013 16:48:30 |
回复此楼» 猜你喜欢
现代”学阀”该如何界定
已经有9人回复
-
课题组招2027级博士 上海工程技术大学 激光智能制造方向
已经有4人回复
-
上海工程技术大学 激光智能制造课题组 2027级博士研究生招生
已经有3人回复
-
实名举报：华南理工大学物理与光电学院副院长李志远婚内两次出轨女学生（博士）
已经有16人回复
-
上海工程技术大学激光智能制造课题组｜2027级博士研究生招生公告
已经有11人回复
-
上海工程技术大学激光智能制造课题组招收博士研究生
已经有10人回复
-
申博发邮件
已经有11人回复
-
各位大神，目前国内有哪些比较好用的逆合成软件？
已经有12人回复
-
我的奶奶
已经有3人回复
-
国社科系统bug了，是不是要放榜了？
已经有9人回复
» 本主题相关商家推荐: (我也要在这里推广)
17楼2019-12-23 09:55:26
|
这是INCAR Zr53 MD # start parameters NWRITE = 2 ISTART = 0 ICHARG = 2 ENCUT = 380 #Electroic Relaxation PREC = Medium NELM = 150 NELMDL = 5 EDIFF = 1.0e-4 LREAL = auto #Ionic relaxation NSW = 900 IBRION = 0 ISIF = 0 ISYM = 0 ISMAR = 1 SIGMA = 0.1 IALGO = 48 LDIAG = T VOSKOWN = 1 NGX = 78 NGY = 74 NGZ = 78 # MD flags SMASS = 2 POTIM = 2 TEBEG = 400 TEEND = 400 #Write flags LWAVE = F LCHARG = F LVTOT = F LELF = F LORBIT = F 这是POSCAR部分数据 Cu64Zr36 1.00000000000000 12.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 11.8000000000000007 0.0000000000000000 0.0000000000000000 0.0000000000000000 12.5000000000000000 Cu Zr 64 36 Direct 0.0445316012624346 0.8767680807860145 0.6543323012345823 0.0612530510210334 0.5975315534439858 0.2762958886825047 0.0621291046130281 0.8904940274270459 0.4368290639755159 0.0637359446944004 0.1744694999170520 0.8685319037139934 0.0812315172936593 0.2980550432761078 0.5168033781711330 0.1084071158034305 0.6662314568253791 0.5056049433440037 0.1344183616036290 0.3962247685368325 0.3367521396043429 0.1471929769311657 0.7068228518304380 0.9628619945375689 0.1617505579197100 0.2573339277376760 0.1724685513823090 0.1669119948037405 0.6910890948599757 0.1340729096298503 0.1932835613752673 0.4156836164572724 0.6676752363990417 0.2244594204021482 0.8978810500978298 0.1344598214099051 0.2250764654001998 0.2997802501499507 0.9128368076884499 0.2389981702790394 0.0355756381307657 0.5641253099168893 0.2508580642317213 0.8239284177063908 0.7989103058139762 |
2楼2013-11-26 17:29:31
3楼2013-11-26 17:31:52
4楼2013-11-26 17:53:09