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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

161882 Views

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

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Two imaginary frequencies in the TS obtained from dimer

Last post by graeme « Tue Sep 07, 2021 3:14 pm
Replies: 13
by spbatchu » Sat Aug 14, 2021 8:54 pm

13 Replies

36464 Views

Last post by graeme
Tue Sep 07, 2021 3:14 pm
How to converge CI-NEB calculations faster?

Last post by nrathnayake « Mon Sep 06, 2021 11:54 pm
Replies: 4
by nrathnayake » Mon Aug 30, 2021 12:45 am

4 Replies

14841 Views

Last post by nrathnayake
Mon Sep 06, 2021 11:54 pm
NEB forces units in OUTCAR

Last post by emguilla « Wed Sep 01, 2021 10:23 am
Replies: 10
by emguilla » Mon Aug 30, 2021 10:58 am

10 Replies

74456 Views

Last post by emguilla
Wed Sep 01, 2021 10:23 am
NEB calculation with gpu

Last post by graeme « Tue Aug 31, 2021 2:14 pm
Replies: 3
by Mukesh » Mon Aug 30, 2021 12:20 pm

3 Replies

51606 Views

Last post by graeme
Tue Aug 31, 2021 2:14 pm
Question around CI-NEBs and the saddle point

Last post by graeme « Mon Aug 23, 2021 7:37 pm
Replies: 1
by BuddyMacaulay » Mon Aug 23, 2021 7:13 pm

1 Replies

10192 Views

Last post by graeme
Mon Aug 23, 2021 7:37 pm
Usage of CI-NEB with IOPT=3

Last post by spbatchu « Fri Aug 20, 2021 3:36 am
Replies: 2
by spbatchu » Tue Aug 17, 2021 10:58 pm

2 Replies

12990 Views

Last post by spbatchu
Fri Aug 20, 2021 3:36 am
Convergence and rotational steps after CENTCAR is written

Last post by graeme « Wed Aug 11, 2021 10:44 pm
Replies: 7
by sebagg » Mon Aug 09, 2021 10:33 pm

7 Replies

20423 Views

Last post by graeme
Wed Aug 11, 2021 10:44 pm
ionic minimization with force based optimizers

Last post by tg459335 « Tue Jul 27, 2021 4:16 pm
Replies: 2
by tg459335 » Tue Jul 27, 2021 12:26 pm

2 Replies

33357 Views

Last post by tg459335
Tue Jul 27, 2021 4:16 pm
Identifying vib modes that contribute to entropy

Last post by kra268 « Fri Jul 16, 2021 5:14 pm
Replies: 3
by kra268 » Mon Jul 12, 2021 8:43 pm

3 Replies

132887 Views

Last post by kra268
Fri Jul 16, 2021 5:14 pm
Not being able to compile vtst tools with vaspcode

Last post by KalpajyotiDihingia « Fri Jul 16, 2021 5:42 am
Replies: 6
by KalpajyotiDihingia » Mon May 24, 2021 10:36 am

6 Replies

22992 Views

Last post by KalpajyotiDihingia
Fri Jul 16, 2021 5:42 am
How to find material's bonding strength by Bader charge analysis?

Last post by graeme « Thu Jul 15, 2021 8:21 pm
Replies: 1
by Bryan5 » Thu Jul 15, 2021 5:50 pm

1 Replies

18036 Views

Last post by graeme
Thu Jul 15, 2021 8:21 pm
The influence of images used for CINEB

Last post by YZW825651869 « Thu Jul 15, 2021 5:25 am
Replies: 2
by YZW825651869 » Mon Jul 12, 2021 3:58 am

2 Replies

15509 Views

Last post by YZW825651869
Thu Jul 15, 2021 5:25 am
nebmake.pl problem

Last post by graeme « Sun Jul 04, 2021 6:51 pm
Replies: 1
by aminkoochaki1234 » Sun Jul 04, 2021 12:23 pm

1 Replies

12630 Views

Last post by graeme
Sun Jul 04, 2021 6:51 pm
nebmake.pl bug?

Last post by Xingru Tan « Fri Jul 02, 2021 3:03 am
Replies: 5
by kai » Thu Dec 03, 2020 8:37 pm

5 Replies

215948 Views

Last post by Xingru Tan
Fri Jul 02, 2021 3:03 am
error message:(In vasp.pm::read_poscar, cannot open 'filename'

Last post by Xingru Tan « Fri Jul 02, 2021 3:01 am
Replies: 2
by Xingru Tan » Thu Jul 01, 2021 7:11 am

2 Replies

115125 Views

Last post by Xingru Tan
Fri Jul 02, 2021 3:01 am
multiple definition error

Last post by graeme « Wed Jun 23, 2021 12:50 am
Replies: 5
by vaspla » Tue Jun 22, 2021 3:52 pm

5 Replies

19545 Views

Last post by graeme
Wed Jun 23, 2021 12:50 am
CINEB Diverges in specific images

Last post by yudeng « Mon Jun 21, 2021 1:11 am
Replies: 5
by yudeng » Sat Jun 19, 2021 3:42 pm

5 Replies

23245 Views

Last post by yudeng
Mon Jun 21, 2021 1:11 am
Nudged Elastic Band Calc.

Last post by graeme « Sat Jun 19, 2021 7:50 pm
Replies: 1
by paoletta » Fri Jun 18, 2021 1:38 pm

1 Replies

12808 Views

Last post by graeme
Sat Jun 19, 2021 7:50 pm
Benchmark test cases for DFT program or VASP?

Last post by graeme « Sat Jun 19, 2021 7:43 pm
Replies: 1
by Alford » Sat Jun 19, 2021 2:19 pm

1 Replies

16424 Views

Last post by graeme
Sat Jun 19, 2021 7:43 pm
What to run after diminit

Last post by amishkin « Mon Jun 07, 2021 6:25 pm
Replies: 4
by amishkin » Sun Jun 06, 2021 3:21 am

4 Replies

20371 Views

Last post by amishkin
Mon Jun 07, 2021 6:25 pm
Single Image Dimer

Last post by amishkin « Sun Jun 06, 2021 2:55 am
Replies: 2
by amishkin » Fri Jun 04, 2021 2:58 pm

2 Replies

15835 Views

Last post by amishkin
Sun Jun 06, 2021 2:55 am
CINEB-problem-deviated from the expected path

Last post by itachww « Thu Jun 03, 2021 6:46 pm
Replies: 8
by itachww » Tue Jun 01, 2021 12:13 pm

8 Replies

26682 Views

Last post by itachww
Thu Jun 03, 2021 6:46 pm
vtst 4.x

Last post by graeme « Wed May 19, 2021 9:19 pm

by graeme » Wed May 19, 2021 9:19 pm

0 Replies

129590 Views

Last post by graeme
Wed May 19, 2021 9:19 pm
Does vtst supports vasp6.2.0?

Last post by psn417 « Tue May 18, 2021 12:33 pm
Replies: 2
by psn417 » Mon May 17, 2021 7:14 am

2 Replies

14493 Views

Last post by psn417
Tue May 18, 2021 12:33 pm
Spin crossover with NEB

Last post by arosen « Sun May 16, 2021 8:31 pm

by arosen » Sun May 16, 2021 8:31 pm

0 Replies

217164 Views

Last post by arosen
Sun May 16, 2021 8:31 pm
many imaginary freq for initial minimum

Last post by graeme « Thu May 06, 2021 6:49 pm
Replies: 3
by kra268 » Tue Apr 27, 2021 8:34 pm

3 Replies

138952 Views

Last post by graeme
Thu May 06, 2021 6:49 pm
about dipole correction of slab model

Last post by kra268 « Tue May 04, 2021 4:14 pm
Replies: 3
by lgxyz » Tue Nov 23, 2010 5:48 am

3 Replies

153812 Views

Last post by kra268
Tue May 04, 2021 4:14 pm
Phonon dispersion with VASP

Last post by skm « Tue May 04, 2021 6:00 am

by skm » Tue May 04, 2021 6:00 am

0 Replies

210319 Views

Last post by skm
Tue May 04, 2021 6:00 am
Problem in interpolation using nebmake.pl

Last post by graeme « Wed Mar 03, 2021 7:16 pm
Replies: 3
by mbhatt541 » Mon May 21, 2018 2:03 am

3 Replies

30447 Views

Last post by graeme
Wed Mar 03, 2021 7:16 pm
nebconverge.pl script not working

Last post by ranga.teja « Wed Mar 03, 2021 4:25 pm

by ranga.teja » Wed Mar 03, 2021 4:25 pm

0 Replies

129269 Views

Last post by ranga.teja
Wed Mar 03, 2021 4:25 pm
VASP 6.2 support

Last post by graeme « Fri Feb 05, 2021 4:19 pm
Replies: 6
by suurimonster » Tue Feb 02, 2021 6:08 am

6 Replies

23054 Views

Last post by graeme
Fri Feb 05, 2021 4:19 pm
Is that possible to set up SPRING array for a NEB?

Last post by vaspla « Thu Feb 04, 2021 1:39 am
Replies: 2
by vaspla » Wed Feb 03, 2021 6:51 pm

2 Replies

17379 Views

Last post by vaspla
Thu Feb 04, 2021 1:39 am
Problems with VASP (Computational Materials)

Last post by graeme « Thu Jan 28, 2021 9:23 pm

by graeme » Thu Jan 28, 2021 9:23 pm

0 Replies

138218 Views

Last post by graeme
Thu Jan 28, 2021 9:23 pm
What is considered a low frequency mode?

Last post by kwang098 « Wed Jan 13, 2021 12:15 am
Replies: 2
by kwang098 » Tue Jan 12, 2021 8:25 pm

2 Replies

20798 Views

Last post by kwang098
Wed Jan 13, 2021 12:15 am
Transition State Search for Spin polarization Calculations

Last post by zongtang « Sat Jan 02, 2021 6:55 pm
Replies: 5
by zongtang » Wed Nov 04, 2020 7:26 pm

5 Replies

178777 Views

Last post by zongtang
Sat Jan 02, 2021 6:55 pm
vacancy migration NEB

Last post by graeme « Fri Dec 04, 2020 8:37 pm
Replies: 1
by vasp0405 » Fri Dec 04, 2020 11:10 am

1 Replies

13852 Views

Last post by graeme
Fri Dec 04, 2020 8:37 pm
Illegal division by 0 with dymmatrix_v5.4.pl

Last post by kra268 « Fri Dec 04, 2020 5:07 pm
Replies: 3
by kra268 » Thu Dec 03, 2020 6:19 pm

3 Replies

151242 Views

Last post by kra268
Fri Dec 04, 2020 5:07 pm
SSNEB with only Z relaxtion?

Last post by graeme « Mon Nov 30, 2020 2:53 am
Replies: 3
by zhifeng » Fri Nov 27, 2020 1:53 pm

3 Replies

18621 Views

Last post by graeme
Mon Nov 30, 2020 2:53 am
All zero forces in the neb.dat file

Last post by graeme « Wed Nov 25, 2020 6:24 pm
Replies: 5
by vasp0405 » Fri Nov 20, 2020 5:16 pm

5 Replies

22525 Views

Last post by graeme
Wed Nov 25, 2020 6:24 pm
SSNEB for 2D material

Last post by leiwy « Tue Nov 10, 2020 4:07 am
Replies: 5
by leiwy » Mon Nov 09, 2020 4:37 am

5 Replies

20683 Views

Last post by leiwy
Tue Nov 10, 2020 4:07 am
Two imaginary vib modes for TS

Last post by kra268 « Tue Nov 03, 2020 8:52 pm
Replies: 3
by kra268 » Fri Oct 30, 2020 4:10 pm

3 Replies

142874 Views

Last post by kra268
Tue Nov 03, 2020 8:52 pm
VASP 6.1.0 support

Last post by mh11 « Thu Oct 22, 2020 7:57 pm
Replies: 6
by shk11 » Fri May 22, 2020 8:09 am

6 Replies

278592 Views

Last post by mh11
Thu Oct 22, 2020 7:57 pm
How to view movie file generated by nebmovie.pl?

Last post by wc5879 « Thu Oct 22, 2020 4:13 pm
Replies: 4
by zhjj90 » Tue Oct 20, 2020 4:09 am

4 Replies

297544 Views

Last post by wc5879
Thu Oct 22, 2020 4:13 pm
how to check intrinsic reaction coordinate of optimized dimer method TS

Last post by graeme « Thu Sep 10, 2020 5:01 pm
Replies: 1
by kwang098 » Thu Sep 10, 2020 6:58 am

1 Replies

17573 Views

Last post by graeme
Thu Sep 10, 2020 5:01 pm
Dosanalyze.pl script output question

Last post by eduard « Thu Sep 10, 2020 1:00 pm
Replies: 2
by eduard » Wed Sep 09, 2020 10:49 pm

2 Replies

109519 Views

Last post by eduard
Thu Sep 10, 2020 1:00 pm
d-band center from doslanalyze.pl

Last post by ibrahim « Thu Sep 10, 2020 2:50 am
Replies: 4
by ibrahim » Mon Aug 31, 2020 3:48 pm

4 Replies

157075 Views

Last post by ibrahim
Thu Sep 10, 2020 2:50 am
nebefs.pl Forces

Last post by Brendan « Sun Aug 30, 2020 3:06 pm
Replies: 6
by Brendan » Fri Aug 28, 2020 10:08 am

6 Replies

22520 Views

Last post by Brendan
Sun Aug 30, 2020 3:06 pm
What is nebmovie.pl about?

Last post by graeme « Sat Aug 29, 2020 2:39 am
Replies: 3
by Brendan » Thu Aug 27, 2020 8:00 pm

3 Replies

17856 Views

Last post by graeme
Sat Aug 29, 2020 2:39 am
vef.pl and nebresults.pl provide different forces for the same run - expert advice needed!

Last post by ravindra « Thu Aug 20, 2020 1:48 am
Replies: 3
by ravindra » Thu Aug 20, 2020 12:03 am

3 Replies

20353 Views

Last post by ravindra
Thu Aug 20, 2020 1:48 am
Illegal division error while using dymmatrix.pl

Last post by celintesvara « Tue Aug 11, 2020 5:27 am
Replies: 2
by celintesvara » Sun Aug 09, 2020 12:57 pm

2 Replies

16793 Views

Last post by celintesvara
Tue Aug 11, 2020 5:27 am

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