Error Reading Images Incar
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reading item 'IMAGES' from file INCAR 上网搜了一下,有人说是并行的问题,但我在一个node上算还是出现这个错误,我刚用vasp,还请各位高人指点。ENCUT和SIGMA都经过优化了。INCAR文件如下: ISTART=0 ICHARG=2 ISMEAR=0 SIGMA=0.1 ENCUT=400 PREC=Accurate 删除举报此信息 用户评论 hgye 你的IMAGES取多少,如果你作NEB计算用了n个POSCAR,IMAGES应该等于n-2 juliaxinyi Originally https://groups.google.com/d/topic/uspex/zP6r9iB1pSo posted by hgye at 2010-02-03 10:17:51: 你的IMAGES取多少,如果你作NEB计算用了n个POSCAR,IMAGES应该等于n-2 我只用了一个,必须设置IMAGES值吗? hgye 那就不需要设置IMAGES,作过渡态搜索时才用到这个参数。 juliaxinyi Originally posted by hgye at 2010-02-03 10:25:19: 那就不需要设置IMAGES,作过渡态搜索时才用到这个参数。 我开始就没有设置,不过INCAR有什么问题吗?为什么一直报那个错呢? (我该怎样发放金币给您?) hgye 如果INCAR中不写这个参数还报这个错误我就不知道了,可以肯定的是静态计算不需要这个参数。 http://muchong.com/html/201002/1830518.html juliaxinyi 已解决,是我自己的脚本写错了 vaspnew Originally posted by juliaxinyi at 2010-02-03 11:14:02: 已解决,是我自己的脚本写错了 你的脚本错在哪儿了?我也遇到相同的问题 hlshi 好像没有POTCAR时,提示此错误。Originally posted by juliaxinyi at 2010-02-03 10:08:58: 静态计算时报错:Error reading item 'IMAGES' from file INCAR 上网搜了一下,有人说是并行的问题,但我在一个node上算还是出现这个错误,我刚用vasp,还请各位高人指点。ENCUT和SIGMA都经过优化了。INCAR文件如 ... enola Originally posted by vaspnew at 2010-04-26 10:35:34: 你的脚本错在哪儿了?我也遇到相同的问题 请问vaspnew,你的error reading item “IMAGES” from file INCAR怎么解决的啊? 谢谢啊,我尝试着跑网上下载的例子,就会有这样1错误。 我是单机跑的啊。 vaspnew Originally posted by enola at 2010-12-29 14:54:25: 请问vaspnew,你的error reading item “IMAGES” from file INCAR怎么解决的啊? 谢谢啊,我尝试着跑网上下载的例子,就会有这样1错误。 我是单机跑的啊。 时间这么久了,我忘记了,现在回想一下,应该是POSCAR 的问题 eno
Board index Code VTSTTools Search Some questions about NEB and CI-NEB Vasp transition state theory tools Moderator: moderators Post Reply Print view Search Advanced search 9 posts • Page 1 of 1 hlzya Posts: 44 Joined: Wed Mar 01, 2006 7:48 am Some questions about NEB http://theory.cm.utexas.edu/forum/viewtopic.php?t=65 and CI-NEB Quote Postby hlzya » Wed Mar 01, 2006 8:32 am Hello, everyone! 1. In VASP 4.6, the NEB method is included, and the CI-NEB method isn't involved, right? Then how can I get the CI-NEB code? 2. How can http://eyewitnesscameras.com/how-to-format-an-sd-card/ I know if my present VASP code includes the CI-NEB method? 3. which parameters should be set if I want to converge the forces to within 0.05 eV/A by using the "quick-min" algorithm (IBRION =3) when performing a NEB calculation? error reading Thank you very much for your kind attention! Top graeme Site Admin Posts: 1465 Joined: Tue Apr 26, 2005 4:25 am Location: University of Texas at Austin Contact: Contact graeme Website Quote Postby graeme » Wed Mar 01, 2006 8:55 am Right, vasp 4.6 has an old version of the NEB. The climbing image and new tangent modifications are not included. The code for the latest NEB method, including the climbing image can be downloaded from: http://theory.cm.utexas.edu/vtsttools/code/ If you put the 5 error reading images fortran files into your vasp.4.6 source code directory, and add dynmat.o neb.o dimer.o lanczos.o to the object list in your make file (before chain.o), you can rebuild vasp with the latest NEB. One way to see if your vasp binary was built with the NEB module is to run: strings vasp | grep neb and see if it reports the neb_init and neb_force functions in the NEB module. If not, you have the old version which is built into vasp. To converge to 0.05 eV/A you use the same setting that you would for a vasp optimization: ediffg=-0.05, IBRION=3, and POTIM=0.1 The time step can be optimized for better performance. If your intial path goes high in energy, you can start with a few iterations using POTIM=0.01. Once the barrier is around 1eV, you can switch to a larger time step. Top hlzya Posts: 44 Joined: Wed Mar 01, 2006 7:48 am Quote Postby hlzya » Wed Mar 01, 2006 9:59 am Thank you very much for your detailed reply! In your reply, the order "strings vasp | grep neb " should be "strings vasp | grep NEB", or not, because I get different results. When "strings vasp | grep neb " is typed, I obtain: NEBD: min, max energy: NEBD: Prev gt NextNEBD: Next gt PrevNEBD: old_dot, prev_dot, next_dot: neb.f SPRINGError reading item 'SPRING' from file INCAR.SPRING2Error reading item 'SPRING2' from file INCAR.LCLIMBError reading item 'LCLIMB' from file INCAR.LLTANGENTError reading i
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