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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

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

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utilising VASP to model the transitional parts.

Last post by Bryan5 « Thu Aug 04, 2022 10:13 am

by Bryan5 » Thu Aug 04, 2022 10:13 am

0 Replies

111502 Views

Last post by Bryan5
Thu Aug 04, 2022 10:13 am
NEB Convergence problem

Last post by graeme « Sun Jul 31, 2022 12:25 am
Replies: 3
by Hongbo » Wed Jul 27, 2022 12:31 pm

3 Replies

24131 Views

Last post by graeme
Sun Jul 31, 2022 12:25 am
CI-NEB vacancy migration energy

Last post by hydft « Fri Jul 29, 2022 11:33 pm

by hydft » Fri Jul 29, 2022 11:33 pm

0 Replies

113282 Views

Last post by hydft
Fri Jul 29, 2022 11:33 pm
Convergence issue with cation migration in bulk tio2

Last post by ipcxj1 « Fri Jul 29, 2022 6:06 am
Replies: 9
by ipcxj1 » Mon Jul 25, 2022 1:10 pm

9 Replies

20221 Views

Last post by ipcxj1
Fri Jul 29, 2022 6:06 am
NEB converge problem with different number of images

Last post by graeme « Thu Jul 14, 2022 7:27 pm
Replies: 15
by musanna » Sat May 28, 2022 12:10 am
1

2
15 Replies

70805 Views

Last post by graeme
Thu Jul 14, 2022 7:27 pm
Dimer run...good to 0.03 eV/A, but drifted away

Last post by madmax « Wed Jul 13, 2022 12:46 pm
Replies: 3
by kai » Sat Aug 28, 2021 5:13 pm

3 Replies

96846 Views

Last post by madmax
Wed Jul 13, 2022 12:46 pm
NEB Convergence problem

Last post by graeme « Mon Jun 27, 2022 3:21 pm
Replies: 1
by fmolajaf » Sat Jun 25, 2022 2:33 pm

1 Replies

11159 Views

Last post by graeme
Mon Jun 27, 2022 3:21 pm
NEB Energy linearly extrapolates between initial and final

Last post by graeme « Sat Jun 04, 2022 6:51 pm
Replies: 3
by Madeline_928 » Tue May 31, 2022 10:04 pm

3 Replies

12642 Views

Last post by graeme
Sat Jun 04, 2022 6:51 pm
Calculating entropy and ZPE before and after adsorption

Last post by zeesham_66 « Sat Jun 04, 2022 1:58 pm
Replies: 4
by lexa » Mon Jul 24, 2017 6:14 am

4 Replies

103872 Views

Last post by zeesham_66
Sat Jun 04, 2022 1:58 pm
Neb under external stress

Last post by solarmoon « Sat Jun 04, 2022 1:36 pm
Replies: 2
by solarmoon » Tue May 24, 2022 1:06 pm

2 Replies

11283 Views

Last post by solarmoon
Sat Jun 04, 2022 1:36 pm
Visualization of force in NEB calculations in vasp

Last post by michelariza « Mon May 23, 2022 8:36 pm
Replies: 4
by michelariza » Mon Mar 28, 2022 2:05 pm

4 Replies

12812 Views

Last post by michelariza
Mon May 23, 2022 8:36 pm
DynMat calculation DISPLACECAR

Last post by graeme « Wed May 18, 2022 12:03 pm
Replies: 3
by as2123 » Tue May 17, 2022 9:51 am

3 Replies

11765 Views

Last post by graeme
Wed May 18, 2022 12:03 pm
NEB converge problem

Last post by graeme « Tue May 03, 2022 2:57 am
Replies: 1
by gitosr » Tue Apr 26, 2022 11:32 pm

1 Replies

43915 Views

Last post by graeme
Tue May 03, 2022 2:57 am
CINEB vasp convergence

Last post by graeme « Sat Apr 23, 2022 8:36 pm
Replies: 1
by Y.Hao » Sat Apr 23, 2022 1:24 am

1 Replies

33733 Views

Last post by graeme
Sat Apr 23, 2022 8:36 pm
Gibbs free energy modification after finishing NEB?

Last post by Alford « Sat Apr 23, 2022 6:27 pm

by Alford » Sat Apr 23, 2022 6:27 pm

0 Replies

109646 Views

Last post by Alford
Sat Apr 23, 2022 6:27 pm
Interpolating POSCAR files for images in VASP 6.1.2

Last post by miglani « Wed Apr 13, 2022 2:28 am

by miglani » Wed Apr 13, 2022 2:28 am

0 Replies

107529 Views

Last post by miglani
Wed Apr 13, 2022 2:28 am
How to use "neb2dim.pl"

Last post by yamaks « Wed Mar 30, 2022 10:37 am
Replies: 4
by yamaks » Thu Mar 24, 2022 5:12 am

4 Replies

12866 Views

Last post by yamaks
Wed Mar 30, 2022 10:37 am
How to create input files for TS search

Last post by mostafa7_14 « Mon Mar 28, 2022 6:26 am

by mostafa7_14 » Mon Mar 28, 2022 6:26 am

0 Replies

113989 Views

Last post by mostafa7_14
Mon Mar 28, 2022 6:26 am
VTSTCODE for VASP 6.3.0

Last post by graeme « Tue Mar 15, 2022 4:27 am
Replies: 3
by Huan Wang » Sun Mar 13, 2022 10:26 am

3 Replies

12599 Views

Last post by graeme
Tue Mar 15, 2022 4:27 am
NEB calculation of hydride shift step not converging

Last post by spbatchu « Mon Mar 14, 2022 8:14 pm

by spbatchu » Mon Mar 14, 2022 8:14 pm

0 Replies

106969 Views

Last post by spbatchu
Mon Mar 14, 2022 8:14 pm
POSCAR.IS for NEB

Last post by graeme « Fri Mar 11, 2022 8:40 pm
Replies: 3
by ndsram » Tue Mar 08, 2022 6:10 pm

3 Replies

42719 Views

Last post by graeme
Fri Mar 11, 2022 8:40 pm
VTST tools (vtst-code180) with VASP 6.2.1

Last post by graeme « Fri Feb 25, 2022 4:55 pm
Replies: 8
by uthpalah » Wed May 19, 2021 3:04 am

8 Replies

27493 Views

Last post by graeme
Fri Feb 25, 2022 4:55 pm
NEB calculation for symmetrically equivalent sites

Last post by graeme « Fri Feb 18, 2022 12:07 am
Replies: 1
by anirudhnk » Thu Feb 17, 2022 8:39 pm

1 Replies

63680 Views

Last post by graeme
Fri Feb 18, 2022 12:07 am
Forces cannot converge in NEB calculations

Last post by Bhubnesh Lama « Fri Feb 18, 2022 12:04 am
Replies: 10
by minminmin » Sat Nov 20, 2021 6:56 am

10 Replies

224843 Views

Last post by Bhubnesh Lama
Fri Feb 18, 2022 12:04 am
Split_dos.py error

Last post by ak123 « Thu Feb 17, 2022 9:03 am

by ak123 » Thu Feb 17, 2022 9:03 am

0 Replies

106672 Views

Last post by ak123
Thu Feb 17, 2022 9:03 am
Convergence issue with NEB

Last post by anirudhnk « Fri Feb 04, 2022 6:44 pm
Replies: 7
by anirudhnk » Thu Jan 13, 2022 7:29 pm

7 Replies

159561 Views

Last post by anirudhnk
Fri Feb 04, 2022 6:44 pm
NEB Calculation for MXene

Last post by graeme « Sat Jan 22, 2022 11:25 pm
Replies: 9
by ndsram » Tue Nov 30, 2021 6:00 pm

9 Replies

88000 Views

Last post by graeme
Sat Jan 22, 2022 11:25 pm
TST tools with vasp 6.2.1

Last post by Neutrino « Mon Jan 17, 2022 12:43 am
Replies: 2
by Neutrino » Tue Jan 11, 2022 12:41 pm

2 Replies

108553 Views

Last post by Neutrino
Mon Jan 17, 2022 12:43 am
How to determine the right K points for the band structure of a slab?

Last post by Alford « Sun Dec 19, 2021 6:01 pm

by Alford » Sun Dec 19, 2021 6:01 pm

0 Replies

110034 Views

Last post by Alford
Sun Dec 19, 2021 6:01 pm
Are CHARGE=2 and INIWAV=1 contradictory in the VASP setting?

Last post by Alford « Sat Dec 11, 2021 4:41 am

by Alford » Sat Dec 11, 2021 4:41 am

0 Replies

110343 Views

Last post by Alford
Sat Dec 11, 2021 4:41 am
after CINEB run,the dimmer calculation cannot converge

Last post by hsy « Fri Dec 10, 2021 3:36 am
Replies: 4
by hsy » Wed Dec 08, 2021 3:03 pm

4 Replies

13332 Views

Last post by hsy
Fri Dec 10, 2021 3:36 am
Install VTST with vasp gpu

Last post by 100souci « Wed Nov 24, 2021 11:54 am
Replies: 2
by 100souci » Tue Nov 23, 2021 12:57 pm

2 Replies

10633 Views

Last post by 100souci
Wed Nov 24, 2021 11:54 am
CI-NEB convergence

Last post by graeme « Wed Nov 17, 2021 4:12 pm
Replies: 4
by IUE_DH » Thu Nov 11, 2021 9:49 am

4 Replies

13360 Views

Last post by graeme
Wed Nov 17, 2021 4:12 pm
Band gap script for Hybrid functional

Last post by ibrahim « Fri Nov 12, 2021 5:06 am
Replies: 3
by santhanamoorthi » Fri May 25, 2018 3:37 am

3 Replies

181908 Views

Last post by ibrahim
Fri Nov 12, 2021 5:06 am
NEB calculation with strage Relative energy

Last post by graeme « Tue Oct 26, 2021 2:57 pm
Replies: 6
by juganta » Sat Oct 23, 2021 5:17 am

6 Replies

195345 Views

Last post by graeme
Tue Oct 26, 2021 2:57 pm
Can the NEB method be used for a non-elementary reaction?

Last post by mbrumovsky « Thu Oct 21, 2021 5:11 pm
Replies: 4
by mbrumovsky » Thu Oct 21, 2021 3:08 pm

4 Replies

12804 Views

Last post by mbrumovsky
Thu Oct 21, 2021 5:11 pm
Question related to TS_Extract.sh and DIMCAR

Last post by graeme « Tue Oct 05, 2021 4:45 pm
Replies: 1
by spbatchu » Mon Oct 04, 2021 1:42 pm

1 Replies

11199 Views

Last post by graeme
Tue Oct 05, 2021 4:45 pm
NEB calculation

Last post by rachita_panigrahi « Fri Oct 01, 2021 5:27 am
Replies: 10
by Reetu » Mon Aug 16, 2021 10:12 am

10 Replies

267713 Views

Last post by rachita_panigrahi
Fri Oct 01, 2021 5:27 am
Ion Diffusion through 2D material convergence issues

Last post by graeme « Thu Sep 23, 2021 8:11 pm
Replies: 3
by brobinson10296 » Wed Sep 22, 2021 7:30 pm

3 Replies

12345 Views

Last post by graeme
Thu Sep 23, 2021 8:11 pm
the parameter setting of SSNEB

Last post by YangHuang « Tue Sep 21, 2021 9:21 am
Replies: 2
by YangHuang » Thu Sep 16, 2021 9:36 am

2 Replies

12666 Views

Last post by YangHuang
Tue Sep 21, 2021 9:21 am
The convergency criterion of dimer

Last post by graeme « Mon Sep 20, 2021 1:24 am
Replies: 1
by lgxyz » Mon Dec 13, 2010 7:17 am

1 Replies

86553 Views

Last post by graeme
Mon Sep 20, 2021 1:24 am
NEBs converging slowly

Last post by spbatchu « Sun Sep 12, 2021 12:19 am
Replies: 10
by spbatchu » Tue Sep 07, 2021 3:41 pm

10 Replies

24448 Views

Last post by spbatchu
Sun Sep 12, 2021 12:19 am
Solution of rate equation

Last post by jaganmsp « Fri Sep 10, 2021 8:34 pm
Replies: 6
by yudeng » Thu Jun 24, 2021 2:26 am

6 Replies

22574 Views

Last post by jaganmsp
Fri Sep 10, 2021 8:34 pm
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

30801 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

12870 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

67908 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

48987 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

8587 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

10978 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

17431 Views

Last post by graeme
Wed Aug 11, 2021 10:44 pm

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