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VTSTTools
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246 topics • Page 1 of 5 • 1, 2, 3, 4, 5
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- VTST 2.0 code update
by graeme » Sun Feb 25, 2007 4:16 pm - 12 Replies
- 2841 Views
- Last post by dano
Thu Apr 09, 2009 8:31 am
- VTST 2.0 code update
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- Help with nebmake.pl
by mkvasp » Fri Nov 20, 2009 8:21 pm - 3 Replies
- 12 Views
- Last post by graeme
Tue Nov 24, 2009 4:02 am
- Help with nebmake.pl
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- High saddle point Energy caused slow NEB convergence？
by ross » Wed Nov 18, 2009 12:09 pm - 3 Replies
- 29 Views
- Last post by graeme
Sat Nov 21, 2009 3:06 am
- High saddle point Energy caused slow NEB convergence？
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- does Drotmax set afectting in dimer
by huijiany » Fri Nov 13, 2009 6:33 am - 1 Replies
- 10 Views
- Last post by graeme
Fri Nov 20, 2009 3:38 am
- does Drotmax set afectting in dimer
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- using chgsum.pl
by raji » Mon Nov 02, 2009 7:05 am - 2 Replies
- 29 Views
- Last post by raji
Tue Nov 03, 2009 5:31 am
- using chgsum.pl
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- Checking if Cl-NEB is installed
by hansgen » Tue Oct 27, 2009 4:48 pm - 1 Replies
- 26 Views
- Last post by graeme
Tue Oct 27, 2009 5:57 pm
- Checking if Cl-NEB is installed
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- EAM force
by zenmasterfu » Wed Oct 14, 2009 1:03 pm - 1 Replies
- 13 Views
- Last post by graeme
Thu Oct 15, 2009 4:22 am
- EAM force
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- problem with aKMC run
by aakbarz » Thu Mar 27, 2008 9:15 pm - 4 Replies
- 392 Views
- Last post by ice_rain
Wed Oct 07, 2009 12:50 pm
- problem with aKMC run
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- Using the Jacobian instead of the Hessian for optimization
by cpp6f » Fri Oct 02, 2009 9:41 pm - 1 Replies
- 20 Views
- Last post by graeme
Sat Oct 03, 2009 3:08 am
- Using the Jacobian instead of the Hessian for optimization
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- how to find more stable states around a (loacal) minima
by ross » Mon Sep 07, 2009 9:18 am - 2 Replies
- 65 Views
- Last post by ross
Tue Sep 29, 2009 12:11 pm
- how to find more stable states around a (loacal) minima
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- Will the NEB code be successfully builded into VASP5.2?
by ross » Fri Sep 25, 2009 3:09 am - 5 Replies
- 90 Views
- Last post by graeme
Sat Sep 26, 2009 7:45 pm
- Will the NEB code be successfully builded into VASP5.2?
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- LGLOBAL with other optimizers
by gump_813 » Thu Sep 24, 2009 9:07 pm - 1 Replies
- 23 Views
- Last post by dano
Fri Sep 25, 2009 11:56 pm
- LGLOBAL with other optimizers
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- two minima without transition state?
by gump_813 » Fri Sep 18, 2009 5:28 pm - 3 Replies
- 60 Views
- Last post by dano
Wed Sep 23, 2009 5:11 pm
- two minima without transition state?
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- NEB images
by gump_813 » Wed Sep 23, 2009 4:54 pm - 1 Replies
- 54 Views
- Last post by dano
Wed Sep 23, 2009 5:01 pm
- NEB images
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- force gradually increase in NEB run
by gump_813 » Fri Sep 18, 2009 11:12 pm - 0 Replies
- 33 Views
- Last post by gump_813
Fri Sep 18, 2009 11:12 pm
- force gradually increase in NEB run
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- metastable state vs. convergence speed
by gump_813 » Fri Sep 18, 2009 2:35 pm - 2 Replies
- 27 Views
- Last post by gump_813
Fri Sep 18, 2009 2:49 pm
- metastable state vs. convergence speed
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- NEB converge problem
by gump_813 » Wed Sep 16, 2009 8:35 pm - 2 Replies
- 59 Views
- Last post by gump_813
Wed Sep 16, 2009 8:48 pm
- NEB converge problem
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- Transition state with electric field
by ftb » Thu Sep 10, 2009 3:23 pm - 0 Replies
- 39 Views
- Last post by ftb
Thu Sep 10, 2009 3:23 pm
- Transition state with electric field
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- Use of ALGO=FAST, LREAL=A, NSIM=4 in Dimer/NEB
by DanB » Mon Aug 17, 2009 6:27 am - 4 Replies
- 88 Views
- Last post by DanB
Sun Sep 06, 2009 11:32 pm
- Use of ALGO=FAST, LREAL=A, NSIM=4 in Dimer/NEB
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- Charge Density Difference plotting
by gpkmohan » Thu Sep 03, 2009 9:53 am - 0 Replies
- 99 Views
- Last post by gpkmohan
Thu Sep 03, 2009 9:53 am
- Charge Density Difference plotting
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- problem with aKMC
by mahdishirazi » Mon Aug 31, 2009 6:18 pm - 2 Replies
- 70 Views
- Last post by mahdishirazi
Tue Sep 01, 2009 12:28 pm
- problem with aKMC
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- HOW to watch the movie generated by nebmovie.pl?
by ross » Wed Jul 29, 2009 7:10 am - 4 Replies
- 76 Views
- Last post by ross
Sat Aug 22, 2009 1:17 am
- HOW to watch the movie generated by nebmovie.pl?
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- Help with the scripts
by mkvasp » Tue Aug 18, 2009 4:12 pm - 1 Replies
- 71 Views
- Last post by graeme
Tue Aug 18, 2009 4:58 pm
- Help with the scripts
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- About dimer output (angle issue)
by kyoung » Fri Jul 31, 2009 8:55 pm - 1 Replies
- 35 Views
- Last post by graeme
Sat Aug 01, 2009 7:28 pm
- About dimer output (angle issue)
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- CI-NEB calculation vs. NEB calculation
by jmcewen » Thu Jul 30, 2009 1:47 pm - 2 Replies
- 108 Views
- Last post by jmcewen
Thu Jul 30, 2009 3:19 pm
- CI-NEB calculation vs. NEB calculation
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- Problem runing Dimer
by graeme » Tue Jul 28, 2009 2:23 pm - 0 Replies
- 54 Views
- Last post by graeme
Tue Jul 28, 2009 2:23 pm
- Problem runing Dimer
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- Problems on the images using NEB
by jameslipd » Tue Jul 14, 2009 3:41 am - 3 Replies
- 190 Views
- Last post by graeme
Thu Jul 23, 2009 3:58 pm
- Problems on the images using NEB
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- Problem with dynamical matrix
by danabailey » Sat Jul 11, 2009 5:41 pm - 2 Replies
- 45 Views
- Last post by graeme
Thu Jul 23, 2009 3:52 pm
- Problem with dynamical matrix
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- neb calculation
by ftb » Fri Jul 10, 2009 10:42 am - 1 Replies
- 106 Views
- Last post by graeme
Thu Jul 23, 2009 3:50 pm
- neb calculation
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- about LDOS & PDOS plot
by byhill » Tue Feb 17, 2009 3:25 pm - 3 Replies
- 301 Views
- Last post by jbray2
Thu Jul 09, 2009 4:34 pm
- about LDOS & PDOS plot
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- run error when use NEB calculating transition state
by yongtuo » Sun Jun 28, 2009 3:08 am - 2 Replies
- 108 Views
- Last post by yongtuo
Tue Jun 30, 2009 7:43 am
- run error when use NEB calculating transition state
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- hope for changes of NEB for public use
by ross » Thu May 28, 2009 5:26 am - 5 Replies
- 154 Views
- Last post by graeme
Mon Jun 29, 2009 3:21 pm
- hope for changes of NEB for public use
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- charge diff between charged and neutral state?
by edurgun » Tue Jun 23, 2009 12:47 pm - 1 Replies
- 59 Views
- Last post by graeme
Tue Jun 23, 2009 2:35 pm
- charge diff between charged and neutral state?
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- Simple question on DYNMAT
by cwandtj » Sat Apr 25, 2009 6:18 pm - 6 Replies
- 149 Views
- Last post by graeme
Fri Jun 19, 2009 2:09 am
- Simple question on DYNMAT
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- NEB calc stalls on ionic relaxation steps
by chucker » Tue Jun 09, 2009 2:30 pm - 2 Replies
- 178 Views
- Last post by chucker
Tue Jun 09, 2009 3:55 pm
- NEB calc stalls on ionic relaxation steps
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- about lanczos again
by hakuna » Thu May 28, 2009 1:00 pm - 0 Replies
- 44 Views
- Last post by hakuna
Thu May 28, 2009 1:00 pm
- about lanczos again
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- coop scripts
by hakuna » Thu May 28, 2009 12:56 pm - 0 Replies
- 92 Views
- Last post by hakuna
Thu May 28, 2009 12:56 pm
- coop scripts
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- a problem with using akmc.pl
by minlmoon » Wed May 27, 2009 8:11 am - 1 Replies
- 77 Views
- Last post by graeme
Wed May 27, 2009 2:58 pm
- a problem with using akmc.pl
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- Can AKMC used to particles diffused on the liquid surface?
by minlmoon » Thu May 21, 2009 2:36 pm - 2 Replies
- 48 Views
- Last post by minlmoon
Mon May 25, 2009 8:45 am
- Can AKMC used to particles diffused on the liquid surface?
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- extra line in POSCAR by nebmake.pl
by zhangq2 » Tue May 12, 2009 3:04 pm - 5 Replies
- 122 Views
- Last post by andri
Wed May 13, 2009 10:07 pm
- extra line in POSCAR by nebmake.pl
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- Using con2xyz.pl
by biliu » Tue May 05, 2009 3:45 pm - 2 Replies
- 76 Views
- Last post by biliu
Tue May 05, 2009 9:48 pm
- Using con2xyz.pl
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- problem compiling using new VTSTcode
by thshwy » Tue May 05, 2009 3:11 am - 4 Replies
- 187 Views
- Last post by thshwy
Tue May 05, 2009 3:50 am
- problem compiling using new VTSTcode
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- why min-mode following method works?
by gump_813 » Sat May 02, 2009 5:27 am - 6 Replies
- 163 Views
- Last post by gump_813
Sun May 03, 2009 1:53 am
- why min-mode following method works?
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- about the neb2dim.pl script
by hlzya » Thu Apr 09, 2009 3:25 pm
- 5 Replies
- 187 Views
- Last post by hlzya
Thu Apr 23, 2009 3:23 am
- about the neb2dim.pl script
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- unexpected 'NaN' in the CONTCAR during NEB calculation
by ross » Mon Apr 13, 2009 3:24 am - 2 Replies
- 85 Views
- Last post by ross
Mon Apr 13, 2009 5:49 am
- unexpected 'NaN' in the CONTCAR during NEB calculation
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- energy of the TS calculated with NEB is lower!
by ross » Mon Apr 06, 2009 2:41 am - 4 Replies
- 134 Views
- Last post by ross
Mon Apr 06, 2009 3:23 am
- energy of the TS calculated with NEB is lower!
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- some problem with NEB
by ice_rain » Fri Apr 03, 2009 1:45 am - 2 Replies
- 138 Views
- Last post by ice_rain
Sat Apr 04, 2009 6:49 am
- some problem with NEB
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- A question of using NEB
by biliu » Sun Mar 29, 2009 2:21 pm - 4 Replies
- 186 Views
- Last post by biliu
Mon Mar 30, 2009 4:23 pm
- A question of using NEB
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- NEB reference
by jameslipd » Sun Mar 15, 2009 2:28 am - 1 Replies
- 280 Views
- Last post by graeme
Tue Mar 17, 2009 4:31 pm
- NEB reference
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- some quation on CI-NEB usuage with vasp
by simha » Wed Dec 17, 2008 12:53 pm - 9 Replies
- 376 Views
- Last post by dano
Sat Mar 14, 2009 9:55 pm
- some quation on CI-NEB usuage with vasp
246 topics • Page 1 of 5
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