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Posting: vasp source code

Last post by graeme « Wed Jul 10, 2024 11:44 am

by graeme » Wed Jul 10, 2024 11:44 am

0 Replies

149170 Views

Last post by graeme
Wed Jul 10, 2024 11:44 am

Topics

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Questions realted to NEB images and restart NEB calcualtion

Last post by graeme « Sat Dec 05, 2009 8:58 pm
Replies: 2
by whdxsn » Sat Dec 05, 2009 4:38 pm

2 Replies

217248 Views

Last post by graeme
Sat Dec 05, 2009 8:58 pm
problem related to the setup of images from nebmake.pl

Last post by dano « Sat Dec 05, 2009 6:42 pm
Replies: 3
by whdxsn » Fri Dec 04, 2009 3:43 am

3 Replies

243883 Views

Last post by dano
Sat Dec 05, 2009 6:42 pm
Definition of reaction coordinate

Last post by dano « Thu Dec 03, 2009 4:21 pm
Replies: 1
by wdvtst » Thu Dec 03, 2009 10:23 am

1 Replies

48634 Views

Last post by dano
Thu Dec 03, 2009 4:21 pm
nebmake.pl making POSCAR problem

Last post by dano « Thu Dec 03, 2009 5:12 am
Replies: 1
by neb_user » Wed Dec 02, 2009 9:55 pm

1 Replies

49432 Views

Last post by dano
Thu Dec 03, 2009 5:12 am
VASP 5.2 support

Last post by graeme « Mon Nov 30, 2009 9:53 pm
Replies: 1
by Kevin_Leung » Mon Nov 30, 2009 9:49 pm

1 Replies

6759 Views

Last post by graeme
Mon Nov 30, 2009 9:53 pm
High saddle point Energy caused slow NEB convergence？

Last post by graeme « Sun Nov 29, 2009 3:07 am
Replies: 5
by ross » Wed Nov 18, 2009 12:09 pm

5 Replies

234748 Views

Last post by graeme
Sun Nov 29, 2009 3:07 am
Help with nebmake.pl

Last post by mkvasp « Tue Nov 24, 2009 7:26 pm
Replies: 4
by mkvasp » Fri Nov 20, 2009 8:21 pm

4 Replies

10835 Views

Last post by mkvasp
Tue Nov 24, 2009 7:26 pm
does Drotmax set afectting in dimer

Last post by graeme « Fri Nov 20, 2009 3:38 am
Replies: 1
by huijiany » Fri Nov 13, 2009 6:33 am

1 Replies

79376 Views

Last post by graeme
Fri Nov 20, 2009 3:38 am
using chgsum.pl

Last post by raji « Tue Nov 03, 2009 5:31 am
Replies: 2
by raji » Mon Nov 02, 2009 7:05 am

2 Replies

8238 Views

Last post by raji
Tue Nov 03, 2009 5:31 am
Checking if Cl-NEB is installed

Last post by graeme « Tue Oct 27, 2009 5:57 pm
Replies: 1
by hansgen » Tue Oct 27, 2009 4:48 pm

1 Replies

7785 Views

Last post by graeme
Tue Oct 27, 2009 5:57 pm
EAM force

Last post by graeme « Thu Oct 15, 2009 4:22 am
Replies: 1
by zenmasterfu » Wed Oct 14, 2009 1:03 pm

1 Replies

6075 Views

Last post by graeme
Thu Oct 15, 2009 4:22 am
problem with aKMC run

Last post by ice_rain « Wed Oct 07, 2009 12:50 pm
Replies: 4
by aakbarz » Thu Mar 27, 2008 9:15 pm

4 Replies

202654 Views

Last post by ice_rain
Wed Oct 07, 2009 12:50 pm
Using the Jacobian instead of the Hessian for optimization

Last post by graeme « Sat Oct 03, 2009 3:08 am
Replies: 1
by cpp6f » Fri Oct 02, 2009 9:41 pm

1 Replies

46181 Views

Last post by graeme
Sat Oct 03, 2009 3:08 am
how to find more stable states around a (loacal) minima

Last post by ross « Tue Sep 29, 2009 12:11 pm
Replies: 2
by ross » Mon Sep 07, 2009 9:18 am

2 Replies

160541 Views

Last post by ross
Tue Sep 29, 2009 12:11 pm
Will the NEB code be successfully builded into VASP5.2?

Last post by graeme « Sat Sep 26, 2009 7:45 pm
Replies: 5
by ross » Fri Sep 25, 2009 3:09 am

5 Replies

261106 Views

Last post by graeme
Sat Sep 26, 2009 7:45 pm
LGLOBAL with other optimizers

Last post by dano « Fri Sep 25, 2009 11:56 pm
Replies: 1
by gump_813 » Thu Sep 24, 2009 9:07 pm

1 Replies

140488 Views

Last post by dano
Fri Sep 25, 2009 11:56 pm
two minima without transition state?

Last post by dano « Wed Sep 23, 2009 5:11 pm
Replies: 3
by gump_813 » Fri Sep 18, 2009 5:28 pm

3 Replies

203622 Views

Last post by dano
Wed Sep 23, 2009 5:11 pm
NEB images

Last post by dano « Wed Sep 23, 2009 5:01 pm
Replies: 1
by gump_813 » Wed Sep 23, 2009 4:54 pm

1 Replies

146329 Views

Last post by dano
Wed Sep 23, 2009 5:01 pm
force gradually increase in NEB run

Last post by gump_813 « Fri Sep 18, 2009 11:12 pm

by gump_813 » Fri Sep 18, 2009 11:12 pm

0 Replies

123317 Views

Last post by gump_813
Fri Sep 18, 2009 11:12 pm
metastable state vs. convergence speed

Last post by gump_813 « Fri Sep 18, 2009 2:49 pm
Replies: 2
by gump_813 » Fri Sep 18, 2009 2:35 pm

2 Replies

121288 Views

Last post by gump_813
Fri Sep 18, 2009 2:49 pm
NEB converge problem

Last post by gump_813 « Wed Sep 16, 2009 8:48 pm
Replies: 2
by gump_813 » Wed Sep 16, 2009 8:35 pm

2 Replies

122961 Views

Last post by gump_813
Wed Sep 16, 2009 8:48 pm
Transition state with electric field

Last post by ftb « Thu Sep 10, 2009 3:23 pm

by ftb » Thu Sep 10, 2009 3:23 pm

0 Replies

15595 Views

Last post by ftb
Thu Sep 10, 2009 3:23 pm
Use of ALGO=FAST, LREAL=A, NSIM=4 in Dimer/NEB

Last post by DanB « Sun Sep 06, 2009 11:32 pm
Replies: 4
by DanB » Mon Aug 17, 2009 6:27 am

4 Replies

13372 Views

Last post by DanB
Sun Sep 06, 2009 11:32 pm
Charge Density Difference plotting

Last post by gpkmohan « Thu Sep 03, 2009 9:53 am

by gpkmohan » Thu Sep 03, 2009 9:53 am

0 Replies

21916 Views

Last post by gpkmohan
Thu Sep 03, 2009 9:53 am
problem with aKMC

Last post by mahdishirazi « Tue Sep 01, 2009 12:28 pm
Replies: 2
by mahdishirazi » Mon Aug 31, 2009 6:18 pm

2 Replies

111997 Views

Last post by mahdishirazi
Tue Sep 01, 2009 12:28 pm
HOW to watch the movie generated by nebmovie.pl?

Last post by ross « Sat Aug 22, 2009 1:17 am
Replies: 4
by ross » Wed Jul 29, 2009 7:10 am

4 Replies

220794 Views

Last post by ross
Sat Aug 22, 2009 1:17 am
Help with the scripts

Last post by graeme « Tue Aug 18, 2009 4:58 pm
Replies: 1
by mkvasp » Tue Aug 18, 2009 4:12 pm

1 Replies

6732 Views

Last post by graeme
Tue Aug 18, 2009 4:58 pm
About dimer output (angle issue)

Last post by graeme « Sat Aug 01, 2009 7:28 pm
Replies: 1
by kyoung » Fri Jul 31, 2009 8:55 pm

1 Replies

6256 Views

Last post by graeme
Sat Aug 01, 2009 7:28 pm
CI-NEB calculation vs. NEB calculation

Last post by jmcewen « Thu Jul 30, 2009 3:19 pm
Replies: 2
by jmcewen » Thu Jul 30, 2009 1:47 pm

2 Replies

8873 Views

Last post by jmcewen
Thu Jul 30, 2009 3:19 pm
Problem runing Dimer

Last post by graeme « Tue Jul 28, 2009 2:23 pm

by graeme » Tue Jul 28, 2009 2:23 pm

0 Replies

14836 Views

Last post by graeme
Tue Jul 28, 2009 2:23 pm
Problems on the images using NEB

Last post by graeme « Thu Jul 23, 2009 3:58 pm
Replies: 3
by jameslipd » Tue Jul 14, 2009 3:41 am

3 Replies

16130 Views

Last post by graeme
Thu Jul 23, 2009 3:58 pm
Problem with dynamical matrix

Last post by graeme « Thu Jul 23, 2009 3:52 pm

by graeme » Thu Jul 23, 2009 3:52 pm

0 Replies

14853 Views

Last post by graeme
Thu Jul 23, 2009 3:52 pm
neb calculation

Last post by graeme « Thu Jul 23, 2009 3:50 pm
Replies: 1
by ftb » Fri Jul 10, 2009 10:42 am

1 Replies

7221 Views

Last post by graeme
Thu Jul 23, 2009 3:50 pm
about LDOS & PDOS plot

Last post by jbray2 « Thu Jul 09, 2009 4:34 pm
Replies: 3
by byhill » Tue Feb 17, 2009 3:25 pm

3 Replies

18598 Views

Last post by jbray2
Thu Jul 09, 2009 4:34 pm
run error when use NEB calculating transition state

Last post by yongtuo « Tue Jun 30, 2009 7:43 am
Replies: 2
by yongtuo » Sun Jun 28, 2009 3:08 am

2 Replies

10909 Views

Last post by yongtuo
Tue Jun 30, 2009 7:43 am
hope for changes of NEB for public use

Last post by graeme « Mon Jun 29, 2009 3:21 pm
Replies: 5
by ross » Thu May 28, 2009 5:26 am

5 Replies

283119 Views

Last post by graeme
Mon Jun 29, 2009 3:21 pm
charge diff between charged and neutral state?

Last post by graeme « Tue Jun 23, 2009 2:35 pm
Replies: 1
by edurgun » Tue Jun 23, 2009 12:47 pm

1 Replies

7049 Views

Last post by graeme
Tue Jun 23, 2009 2:35 pm
Simple question on DYNMAT

Last post by graeme « Fri Jun 19, 2009 2:09 am
Replies: 6
by cwandtj » Sat Apr 25, 2009 6:18 pm

6 Replies

239335 Views

Last post by graeme
Fri Jun 19, 2009 2:09 am
NEB calc stalls on ionic relaxation steps

Last post by chucker « Tue Jun 09, 2009 3:55 pm
Replies: 2
by chucker » Tue Jun 09, 2009 2:30 pm

2 Replies

8936 Views

Last post by chucker
Tue Jun 09, 2009 3:55 pm
about lanczos again

Last post by hakuna « Thu May 28, 2009 1:00 pm

by hakuna » Thu May 28, 2009 1:00 pm

0 Replies

44071 Views

Last post by hakuna
Thu May 28, 2009 1:00 pm
coop scripts

Last post by hakuna « Thu May 28, 2009 12:56 pm

by hakuna » Thu May 28, 2009 12:56 pm

0 Replies

44519 Views

Last post by hakuna
Thu May 28, 2009 12:56 pm
a problem with using akmc.pl

Last post by graeme « Wed May 27, 2009 2:58 pm

by graeme » Wed May 27, 2009 2:58 pm

0 Replies

15281 Views

Last post by graeme
Wed May 27, 2009 2:58 pm
Can AKMC used to particles diffused on the liquid surface?

Last post by graeme « Thu May 21, 2009 4:14 pm

by graeme » Thu May 21, 2009 4:14 pm

0 Replies

15143 Views

Last post by graeme
Thu May 21, 2009 4:14 pm
extra line in POSCAR by nebmake.pl

Last post by andri « Wed May 13, 2009 10:07 pm
Replies: 5
by zhangq2 » Tue May 12, 2009 3:04 pm

5 Replies

149133 Views

Last post by andri
Wed May 13, 2009 10:07 pm
Using con2xyz.pl

Last post by biliu « Tue May 05, 2009 9:48 pm
Replies: 2
by biliu » Tue May 05, 2009 3:45 pm

2 Replies

97729 Views

Last post by biliu
Tue May 05, 2009 9:48 pm
problem compiling using new VTSTcode

Last post by thshwy « Tue May 05, 2009 3:50 am
Replies: 4
by thshwy » Tue May 05, 2009 3:11 am

4 Replies

81250 Views

Last post by thshwy
Tue May 05, 2009 3:50 am
why min-mode following method works?

Last post by gump_813 « Sun May 03, 2009 1:53 am
Replies: 6
by gump_813 » Sat May 02, 2009 5:27 am

6 Replies

214712 Views

Last post by gump_813
Sun May 03, 2009 1:53 am
about the neb2dim.pl script

Last post by hlzya « Thu Apr 23, 2009 3:23 am
Replies: 5
by hlzya » Thu Apr 09, 2009 3:25 pm

5 Replies

269955 Views

Last post by hlzya
Thu Apr 23, 2009 3:23 am
unexpected 'NaN' in the CONTCAR during NEB calculation

Last post by ross « Mon Apr 13, 2009 5:49 am
Replies: 2
by ross » Mon Apr 13, 2009 3:24 am

2 Replies

122024 Views

Last post by ross
Mon Apr 13, 2009 5:49 am
energy of the TS calculated with NEB is lower!

Last post by ross « Mon Apr 06, 2009 3:23 am
Replies: 4
by ross » Mon Apr 06, 2009 2:41 am

4 Replies

170252 Views

Last post by ross
Mon Apr 06, 2009 3:23 am

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