I do have made a stupid mistake.
"USE mbdrpro" was put in a wrong place in main.F file. The right place should be after "PROGRAM VAMP". Like
PROGRAM VAMP
USE prec
USE mbdrpro
USE......
Search found 23 matches
- Fri May 10, 2013 12:04 pm
- Forum: Bader
- Topic: Difficulty in compiling "DOS projection in Bader volume"
- Replies: 1
- Views: 17449
- Tue May 07, 2013 12:38 pm
- Forum: Bader
- Topic: Difficulty in compiling "DOS projection in Bader volume"
- Replies: 1
- Views: 17449
Difficulty in compiling "DOS projection in Bader volume"
Hi, I tried to build the "DOS Projection in Bader Volumes "script into vasp5.2.2. An error occured: /opt/intel/impi/4.1.0.024/bin64/mpiifort -FR -assume byterecl -I/opt/intel/mkl/include/fftw-FR -O0 -c main.f90 main.f90(114): error #6218: This statement is positioned incorrectly and/or has...
- Thu Sep 01, 2011 4:25 pm
- Forum: Bader
- Topic: how to analyse the PDOS in Bader volume
- Replies: 0
- Views: 17202
how to analyse the PDOS in Bader volume
Dear all, First, many thanks to the Vasp tools developers in UT, I am a big fan of them, especilly the NEB code. Recently, I am studying the charge transfer in a slab. For Mulliken charge result uing CASTEP, I am quite confused that the sum of the charge on each atom is not equal to the the number o...
- Wed Dec 30, 2009 12:55 am
- Forum: VTSTTools
- Topic: Does it make sense to set SPRING= -4 or -3 ?
- Replies: 1
- Views: 6449
Does it make sense to set SPRING= -4 or -3 ?
Hi, everyone: Recently when performing the NEB, I encounted the convergence problem. Forces in one IMAGE are as follows FORCES: max atom, RMS 0.063526 0.036842 FORCES: max atom, RMS 0.063462 0.036976 FORCES: max atom, RMS 0.064805 0.037374 FORCES: max atom, RMS 0.066617 0.037910 FORCES: max atom, RM...
- Sun Nov 29, 2009 2:01 am
- Forum: VTSTTools
- Topic: High saddle point Energy caused slow NEB convergence?
- Replies: 5
- Views: 15631
Re: High saddle point Energy caused slow NEB convergence?
graeme wrote : > That looks actually fairly well converged. Using a larger POTIM with > IBRION=3 should speed up the final convergence. Also, the IOPT=1 should be > suitable, perhaps with a lower INVCURV value such as 0.002. If the IOPT=1 > optimizer is not working, we would be interested to look in...
- Fri Nov 20, 2009 1:21 pm
- Forum: VTSTTools
- Topic: High saddle point Energy caused slow NEB convergence?
- Replies: 5
- Views: 15631
Re: High saddle point Energy caused slow NEB convergence?
Thanks for your reply, professor. In fact first I use "IBRION=3 and POTIM=0.01", the NEB nearly converged to my criterion, but it was just close, can not reached even running for many steps. Result(nebbef.dat) by run nebresult.pl is as follows: 0 0.00000000 -540.60921800 0.00000000 1 0.021...
- Wed Nov 18, 2009 12:09 pm
- Forum: VTSTTools
- Topic: High saddle point Energy caused slow NEB convergence?
- Replies: 5
- Views: 15631
High saddle point Energy caused slow NEB convergence?
Dear everyone: Recently I was confused a lot by my NEB performance. Below is one of my IMAGE force. FORCES: max atom, RMS 0.081813 0.041618 FORCES: max atom, RMS 0.081572 0.041002 FORCES: max atom, RMS 0.081090 0.040789 FORCES: max atom, RMS 0.082272 0.041200 FORCES: max atom, RMS 0.081963 0.040259 ...
- Tue Sep 29, 2009 12:11 pm
- Forum: VTSTTools
- Topic: how to find more stable states around a (loacal) minima
- Replies: 2
- Views: 8035
Re: how to find more stable states around a (loacal) minima
[quote="dano"]If you are just interested in finding minima I would use a method like basin hopping where you make a random kick and then minimize. If however you want to find connected states and kinetic information you could use dimer searches to find all relevant saddles around a minima ...
- Sat Sep 26, 2009 6:39 am
- Forum: VTSTTools
- Topic: Will the NEB code be successfully builded into VASP5.2?
- Replies: 5
- Views: 11929
Re: Will the NEB code be successfully builded into VASP5.2?
[quote="graeme"]It uses the force that is printed in the OUTCAR. This is the derivative of the energy, not the free energy.[/quote] hi,graeme,I have checked that in section 7.5 of vasp handbook, it mention that "the finite tempeture LDAforces are defined as the derivative of the gener...
- Fri Sep 25, 2009 12:33 pm
- Forum: VTSTTools
- Topic: Will the NEB code be successfully builded into VASP5.2?
- Replies: 5
- Views: 11929
Re: Will the NEB code be successfully builded into VASP5.2?
[quote="graeme"]yes it can; we have not seen any problems yet[/quote] Hi, graeme: I have another question,that is, during the neb calculation, it need the perpendicular component of the true force ,but how does it get the true force, does it get the true force directly from the OUTCAR of v...
- Fri Sep 25, 2009 3:09 am
- Forum: VTSTTools
- Topic: Will the NEB code be successfully builded into VASP5.2?
- Replies: 5
- Views: 11929
Will the NEB code be successfully builded into VASP5.2?
Dear everyone:
We just got the new version vasp5.2,I want to know whether the NEB code now available compatible with it.
Best regards
ross
We just got the new version vasp5.2,I want to know whether the NEB code now available compatible with it.
Best regards
ross
- Sun Sep 20, 2009 2:31 am
- Forum: VTSTTools
- Topic: two minima without transition state?
- Replies: 3
- Views: 9805
Re: two minima without transition state?
[quote="dano"]I don't think so. If there is really no saddle try tightening the convergence criteria and see if both minima converge to a single minima.[/quote] Hi,dano,I also encounter such a problem, they are really minima according to the VASP, and can not converge to one. I use forces(...
- Mon Sep 07, 2009 9:18 am
- Forum: VTSTTools
- Topic: how to find more stable states around a (loacal) minima
- Replies: 2
- Views: 8035
how to find more stable states around a (loacal) minima
Hi, everyone: Recently, I encountered a problem beyond my ability. When I did the NEB calculation, I found more stable states with lower energy near the two endpoints. I optimized the two endpoints again with VASP, they all converged which mean that the endpionts were minimum or at least local minim...
- Sat Aug 22, 2009 1:17 am
- Forum: VTSTTools
- Topic: HOW to watch the movie generated by nebmovie.pl?
- Replies: 4
- Views: 10918
Re: HOW to watch the movie generated by nebmovie.pl?
[quote="graeme"]If you post the headers and a few atomic coordinates from each file type, we'll be able to debug the problem.[/quote]
I think I had made some mistakes, and now it works.
Thank a lot,graeme.
I think I had made some mistakes, and now it works.
Thank a lot,graeme.
- Fri Aug 21, 2009 12:23 pm
- Forum: VTSTTools
- Topic: HOW to watch the movie generated by nebmovie.pl?
- Replies: 4
- Views: 10918
Re: HOW to watch the movie generated by nebmovie.pl?
[quote="graeme"]jmol is one option[/quote]
dear graeme, I have downloaded jmol, however, when I tried to open movie.xyz,nothing happened.Could you please tell me some details (maybe some changes to the file name)?
Thank you very much!
dear graeme, I have downloaded jmol, however, when I tried to open movie.xyz,nothing happened.Could you please tell me some details (maybe some changes to the file name)?
Thank you very much!