UT theoretical chemistry code forum

Unanswered topics

Go to advanced search

Search found 197 matches

Topics

Replies

Views

Last post

Query Regarding Discrepancies in Charge Density Difference Calculation for H2O Dissociation at BN/Pt Interface

Last post by nidhit « Sun Nov 26, 2023 1:12 pm
Posted in Bader

by nidhit » Sun Nov 26, 2023 1:12 pm » in Bader

0 Replies

592 Views

Last post by nidhit
Sun Nov 26, 2023 1:12 pm
nebmake.py error

Last post by pkluijtmans « Mon Oct 23, 2023 1:00 pm
Posted in VTSTTools

by pkluijtmans » Mon Oct 23, 2023 1:00 pm » in VTSTTools

0 Replies

972 Views

Last post by pkluijtmans
Mon Oct 23, 2023 1:00 pm
questions about CENTCAR (how to find CENTCAR in OUTCAR)

Last post by Xinbang Liu « Sat May 27, 2023 4:51 pm
Posted in VTSTTools

by Xinbang Liu » Sat May 27, 2023 4:51 pm » in VTSTTools

0 Replies

8769 Views

Last post by Xinbang Liu
Sat May 27, 2023 4:51 pm
compile vasp.6.3.0 with vtst-197

Last post by wkq « Sun Apr 16, 2023 1:29 am
Posted in VTSTTools

by wkq » Sun Apr 16, 2023 1:29 am » in VTSTTools

0 Replies

11666 Views

Last post by wkq
Sun Apr 16, 2023 1:29 am
VASP 6.1.0 GPU for neb

Last post by shaoming « Mon Dec 19, 2022 3:13 am
Posted in VTSTTools

by shaoming » Mon Dec 19, 2022 3:13 am » in VTSTTools

0 Replies

12104 Views

Last post by shaoming
Mon Dec 19, 2022 3:13 am
utilising VASP to model the transitional parts.

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

by Bryan5 » Thu Aug 04, 2022 10:13 am » in VTSTTools

0 Replies

13351 Views

Last post by Bryan5
Thu Aug 04, 2022 10:13 am
CI-NEB vacancy migration energy

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

by hydft » Fri Jul 29, 2022 11:33 pm » in VTSTTools

0 Replies

13275 Views

Last post by hydft
Fri Jul 29, 2022 11:33 pm
Question about EON and vasp

Last post by Hongbo « Mon Jul 25, 2022 3:29 pm
Posted in eOn

by Hongbo » Mon Jul 25, 2022 3:29 pm » in eOn

0 Replies

12391 Views

Last post by Hongbo
Mon Jul 25, 2022 3:29 pm
Gibbs free energy modification after finishing NEB?

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

by Alford » Sat Apr 23, 2022 6:27 pm » in VTSTTools

0 Replies

12140 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
Posted in VTSTTools

by miglani » Wed Apr 13, 2022 2:28 am » in VTSTTools

0 Replies

13050 Views

Last post by miglani
Wed Apr 13, 2022 2:28 am
How to create input files for TS search

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

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

0 Replies

18927 Views

Last post by mostafa7_14
Mon Mar 28, 2022 6:26 am
NEB calculation of hydride shift step not converging

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

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

0 Replies

12270 Views

Last post by spbatchu
Mon Mar 14, 2022 8:14 pm
Split_dos.py error

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

by ak123 » Thu Feb 17, 2022 9:03 am » in VTSTTools

0 Replies

13291 Views

Last post by ak123
Thu Feb 17, 2022 9:03 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
Posted in VTSTTools

by Alford » Sun Dec 19, 2021 6:01 pm » in VTSTTools

0 Replies

13674 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
Posted in VTSTTools

by Alford » Sat Dec 11, 2021 4:41 am » in VTSTTools

0 Replies

13915 Views

Last post by Alford
Sat Dec 11, 2021 4:41 am
vtst 4.x

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

by graeme » Wed May 19, 2021 9:19 pm » in VTSTTools

0 Replies

18790 Views

Last post by graeme
Wed May 19, 2021 9:19 pm
Spin crossover with NEB

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

by arosen » Sun May 16, 2021 8:31 pm » in VTSTTools

0 Replies

24185 Views

Last post by arosen
Sun May 16, 2021 8:31 pm
Phonon dispersion with VASP

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

by skm » Tue May 04, 2021 6:00 am » in VTSTTools

0 Replies

20285 Views

Last post by skm
Tue May 04, 2021 6:00 am
nebconverge.pl script not working

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

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

0 Replies

18960 Views

Last post by ranga.teja
Wed Mar 03, 2021 4:25 pm
CASTEP Core Charge + Grid Convergence

Last post by jajwb « Sat Feb 13, 2021 11:01 pm
Posted in Bader

by jajwb » Sat Feb 13, 2021 11:01 pm » in Bader

0 Replies

20085 Views

Last post by jajwb
Sat Feb 13, 2021 11:01 pm
Problems with VASP (Computational Materials)

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

by graeme » Thu Jan 28, 2021 9:23 pm » in VTSTTools

0 Replies

25046 Views

Last post by graeme
Thu Jan 28, 2021 9:23 pm
Geometrical center of charge

Last post by jb23 « Tue Sep 22, 2020 9:20 pm
Posted in Bader

by jb23 » Tue Sep 22, 2020 9:20 pm » in Bader

0 Replies

26016 Views

Last post by jb23
Tue Sep 22, 2020 9:20 pm
How to reinstate suspended license instantly?

Last post by sophiaillebela « Mon Aug 10, 2020 10:31 pm
Posted in VTSTTools

by sophiaillebela » Mon Aug 10, 2020 10:31 pm » in VTSTTools

0 Replies

22362 Views

Last post by sophiaillebela
Mon Aug 10, 2020 10:31 pm
polarized calculation

Last post by erichuff « Fri Aug 30, 2019 7:31 am
Posted in Bader

by erichuff » Fri Aug 30, 2019 7:31 am » in Bader

0 Replies

31870 Views

Last post by erichuff
Fri Aug 30, 2019 7:31 am
Using NEB method with gas-phase species

Last post by graeme « Sun Aug 11, 2019 2:19 am
Posted in VTSTTools

by graeme » Sun Aug 11, 2019 2:19 am » in VTSTTools

0 Replies

26814 Views

Last post by graeme
Sun Aug 11, 2019 2:19 am
Can a DynMat calculation for an isolated molecule be done?Can a DynMat calculation for an isolated molecule be done?

Last post by graeme « Fri Jul 05, 2019 1:57 pm
Posted in VTSTTools

by graeme » Fri Jul 05, 2019 1:57 pm » in VTSTTools

0 Replies

13859 Views

Last post by graeme
Fri Jul 05, 2019 1:57 pm
spin polarised calculation with HSE

Last post by tdh10 « Fri Apr 05, 2019 8:39 am
Posted in VTSTTools

by tdh10 » Fri Apr 05, 2019 8:39 am » in VTSTTools

0 Replies

27435 Views

Last post by tdh10
Fri Apr 05, 2019 8:39 am
Pseudo hydrogens in VASP+eon

Last post by manUT « Tue Feb 19, 2019 3:43 pm
Posted in eOn

by manUT » Tue Feb 19, 2019 3:43 pm » in eOn

0 Replies

31850 Views

Last post by manUT
Tue Feb 19, 2019 3:43 pm
Bader Charge Calculation Analysis

Last post by sgy002 « Mon Dec 10, 2018 11:20 pm
Posted in Bader

by sgy002 » Mon Dec 10, 2018 11:20 pm » in Bader

0 Replies

54067 Views

Last post by sgy002
Mon Dec 10, 2018 11:20 pm
Speeding up calculation

Last post by Hopper1313 « Tue Nov 20, 2018 4:33 pm
Posted in VTSTTools

by Hopper1313 » Tue Nov 20, 2018 4:33 pm » in VTSTTools

0 Replies

34190 Views

Last post by Hopper1313
Tue Nov 20, 2018 4:33 pm
nebmake.pl problem

Last post by john84 « Tue Nov 20, 2018 2:07 pm
Posted in VTSTTools

by john84 » Tue Nov 20, 2018 2:07 pm » in VTSTTools

0 Replies

29664 Views

Last post by john84
Tue Nov 20, 2018 2:07 pm
Error in neb2dim.pl Run

Last post by meb7pz « Wed Aug 01, 2018 6:30 pm
Posted in VTSTTools

by meb7pz » Wed Aug 01, 2018 6:30 pm » in VTSTTools

0 Replies

33529 Views

Last post by meb7pz
Wed Aug 01, 2018 6:30 pm
TSASE with lammps

Last post by haidi « Tue Jul 24, 2018 9:35 pm
Posted in tsase

by haidi » Tue Jul 24, 2018 9:35 pm » in tsase

0 Replies

41155 Views

Last post by haidi
Tue Jul 24, 2018 9:35 pm
Improved force reversed method

Last post by mmg016 « Sun Jun 03, 2018 10:15 pm
Posted in VTSTTools

by mmg016 » Sun Jun 03, 2018 10:15 pm » in VTSTTools

0 Replies

33639 Views

Last post by mmg016
Sun Jun 03, 2018 10:15 pm
Images keep moving up to higher energies and forces

Last post by ooter « Wed May 23, 2018 5:52 pm
Posted in VTSTTools

by ooter » Wed May 23, 2018 5:52 pm » in VTSTTools

0 Replies

33104 Views

Last post by ooter
Wed May 23, 2018 5:52 pm
Dimer method using IOPT 1 breaks the adsorbate molecule

Last post by sxd375 « Sun May 06, 2018 5:01 pm
Posted in VTSTTools

by sxd375 » Sun May 06, 2018 5:01 pm » in VTSTTools

0 Replies

31686 Views

Last post by sxd375
Sun May 06, 2018 5:01 pm
Getting confused with the direction of charge transfer

Last post by graeme « Wed Apr 18, 2018 10:21 pm
Posted in Bader

by graeme » Wed Apr 18, 2018 10:21 pm » in Bader

0 Replies

35882 Views

Last post by graeme
Wed Apr 18, 2018 10:21 pm
Comparing Bader charge difference with z-averaged charge difference

Last post by somil « Tue Apr 17, 2018 7:14 pm
Posted in Bader

by somil » Tue Apr 17, 2018 7:14 pm » in Bader

0 Replies

35169 Views

Last post by somil
Tue Apr 17, 2018 7:14 pm
about PROCAR

Last post by hakuna « Thu Mar 29, 2018 8:55 am
Posted in Bader

by hakuna » Thu Mar 29, 2018 8:55 am » in Bader

0 Replies

34548 Views

Last post by hakuna
Thu Mar 29, 2018 8:55 am
NEB calculations get stuck

Last post by Zhiqiang Zhang « Thu Mar 01, 2018 3:50 pm
Posted in VTSTTools

by Zhiqiang Zhang » Thu Mar 01, 2018 3:50 pm » in VTSTTools

0 Replies

31731 Views

Last post by Zhiqiang Zhang
Thu Mar 01, 2018 3:50 pm
Thermochemistry from ASE for dynamic matrix calculations

Last post by mmg016 « Wed Feb 28, 2018 5:36 pm
Posted in VTSTTools

by mmg016 » Wed Feb 28, 2018 5:36 pm » in VTSTTools

0 Replies

32435 Views

Last post by mmg016
Wed Feb 28, 2018 5:36 pm
Be confused during the stacking fault energy calculation

Last post by zyang « Sat Jan 27, 2018 5:54 am
Posted in VTSTTools

by zyang » Sat Jan 27, 2018 5:54 am » in VTSTTools

0 Replies

33844 Views

Last post by zyang
Sat Jan 27, 2018 5:54 am
How to perform Bader charge analysis for metallic interface?

Last post by zeeshan039 « Fri Aug 11, 2017 11:31 am
Posted in Bader

by zeeshan039 » Fri Aug 11, 2017 11:31 am » in Bader

0 Replies

37210 Views

Last post by zeeshan039
Fri Aug 11, 2017 11:31 am
maybe the linux system is miles away

Last post by hakuna « Wed Jul 12, 2017 12:04 pm
Posted in VTSTTools

by hakuna » Wed Jul 12, 2017 12:04 pm » in VTSTTools

0 Replies

31294 Views

Last post by hakuna
Wed Jul 12, 2017 12:04 pm
which vtstcode version for vasp-4.6

Last post by roudgar « Mon Jun 26, 2017 5:41 pm
Posted in VTSTTools

by roudgar » Mon Jun 26, 2017 5:41 pm » in VTSTTools

0 Replies

32098 Views

Last post by roudgar
Mon Jun 26, 2017 5:41 pm
one question about communicators of controlling jobs. on cori, nersc

Last post by provels « Thu Jun 08, 2017 11:35 pm
Posted in eOn

by provels » Thu Jun 08, 2017 11:35 pm » in eOn

0 Replies

37623 Views

Last post by provels
Thu Jun 08, 2017 11:35 pm
how to choose parameter of prec

Last post by weiyidan « Sun Mar 19, 2017 3:12 am
Posted in VTSTTools

by weiyidan » Sun Mar 19, 2017 3:12 am » in VTSTTools

0 Replies

32514 Views

Last post by weiyidan
Sun Mar 19, 2017 3:12 am
charged vacancy

Last post by weiyidan « Thu Mar 09, 2017 8:50 am
Posted in VTSTTools

by weiyidan » Thu Mar 09, 2017 8:50 am » in VTSTTools

0 Replies

32384 Views

Last post by weiyidan
Thu Mar 09, 2017 8:50 am
Selecting initial and final structures in TSS

Last post by nhgowtham « Tue Feb 14, 2017 7:18 am
Posted in VTSTTools

by nhgowtham » Tue Feb 14, 2017 7:18 am » in VTSTTools

0 Replies

30844 Views

Last post by nhgowtham
Tue Feb 14, 2017 7:18 am
fixing atomic position

Last post by hanieh « Mon Feb 06, 2017 9:56 am
Posted in VTSTTools

by hanieh » Mon Feb 06, 2017 9:56 am » in VTSTTools

0 Replies

31363 Views

Last post by hanieh
Mon Feb 06, 2017 9:56 am

Search found 197 matches

Go to advanced search