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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

50079 Views

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

Topics

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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

49497 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

7247 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

6906 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

5222 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

119832 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

30997 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

94767 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

154555 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

81749 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

120461 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

84792 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

72912 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

72410 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

73548 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

12814 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

11919 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

18826 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

70262 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

130904 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

5881 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

5408 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

7757 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

11768 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

14807 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

11846 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

6277 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

17628 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

9952 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

165328 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

6228 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

142235 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

7914 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

31537 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

31627 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

12255 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

12041 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

96149 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

60378 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

57711 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

129171 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

153867 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

73236 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

102123 Views

Last post by ross
Mon Apr 06, 2009 3:23 am
some problem with NEB

Last post by ice_rain « Sat Apr 04, 2009 6:49 am
Replies: 2
by ice_rain » Fri Apr 03, 2009 1:45 am

2 Replies

80974 Views

Last post by ice_rain
Sat Apr 04, 2009 6:49 am
A question of using NEB

Last post by biliu « Mon Mar 30, 2009 4:23 pm
Replies: 4
by biliu » Sun Mar 29, 2009 2:21 pm

4 Replies

74465 Views

Last post by biliu
Mon Mar 30, 2009 4:23 pm
NEB reference

Last post by graeme « Tue Mar 17, 2009 4:31 pm
Replies: 1
by jameslipd » Sun Mar 15, 2009 2:28 am

1 Replies

8387 Views

Last post by graeme
Tue Mar 17, 2009 4:31 pm
some quation on CI-NEB usuage with vasp

Last post by dano « Sat Mar 14, 2009 9:55 pm
Replies: 9
by simha » Wed Dec 17, 2008 12:53 pm

9 Replies

190574 Views

Last post by dano
Sat Mar 14, 2009 9:55 pm
basic NEB run in VASP

Last post by dano « Thu Mar 12, 2009 8:20 pm
Replies: 6
by ashok » Mon Jan 28, 2008 10:20 pm

6 Replies

94745 Views

Last post by dano
Thu Mar 12, 2009 8:20 pm
rdf.pl

Last post by xhaiyan « Sat Mar 07, 2009 2:16 am
Replies: 2
by xhaiyan » Fri Mar 06, 2009 7:42 am

2 Replies

43131 Views

Last post by xhaiyan
Sat Mar 07, 2009 2:16 am
Who can send me a small sample of CI_NEB calculation?

Last post by LiangZhang « Sat Feb 21, 2009 1:19 am

by LiangZhang » Sat Feb 21, 2009 1:19 am

0 Replies

12717 Views

Last post by LiangZhang
Sat Feb 21, 2009 1:19 am

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