UT theoretical chemistry code forum

Unanswered topics

Go to advanced search

Search found 200 matches

Topics

Replies

Views

Last post

Planet SEO

Last post by seoplanetx2 « Tue Jan 31, 2023 9:20 am
Posted in Bader

by seoplanetx2 » Tue Jan 31, 2023 9:20 am » in Bader

0 Replies

2 Views

Last post by seoplanetx2
Tue Jan 31, 2023 9:20 am
Planet SEO

Last post by seoplanetx2 « Tue Jan 31, 2023 9:14 am
Posted in Bader

by seoplanetx2 » Tue Jan 31, 2023 9:14 am » in Bader

0 Replies

2 Views

Last post by seoplanetx2
Tue Jan 31, 2023 9:14 am
Planet SEO

Last post by seoplanetx2 « Tue Jan 31, 2023 9:06 am
Posted in Bader

by seoplanetx2 » Tue Jan 31, 2023 9:06 am » in Bader

0 Replies

2 Views

Last post by seoplanetx2
Tue Jan 31, 2023 9:06 am
Planet SEO

Last post by seoplanetx2 « Tue Jan 31, 2023 9:02 am
Posted in Bader

by seoplanetx2 » Tue Jan 31, 2023 9:02 am » in Bader

0 Replies

2 Views

Last post by seoplanetx2
Tue Jan 31, 2023 9:02 am
Planet SEO

Last post by seoplanetx2 « Tue Jan 31, 2023 8:56 am
Posted in Bader

by seoplanetx2 » Tue Jan 31, 2023 8:56 am » in Bader

0 Replies

2 Views

Last post by seoplanetx2
Tue Jan 31, 2023 8:56 am
What is Personal loan?

Last post by instantmudra « Tue Jan 31, 2023 5:56 am
Posted in Bader

by instantmudra » Tue Jan 31, 2023 5:56 am » in Bader

0 Replies

14 Views

Last post by instantmudra
Tue Jan 31, 2023 5:56 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

314 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

2052 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

2093 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

1669 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

2490 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

2554 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

2556 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

2666 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

2795 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

3499 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

3379 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

7743 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

7996 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

9788 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

8438 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

9113 Views

Last post by jajwb
Sat Feb 13, 2021 11:01 pm
which() command can find executable only with ./

Last post by Villelaa « Tue Feb 09, 2021 11:29 am
Posted in Bader

by Villelaa » Tue Feb 09, 2021 11:29 am » in Bader

0 Replies

8967 Views

Last post by Villelaa
Tue Feb 09, 2021 11:29 am
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

9514 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

11198 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

12001 Views

Last post by sophiaillebela
Mon Aug 10, 2020 10:31 pm
questions on solid state neb

Last post by hummerwjl « Wed Sep 04, 2019 1:48 am
Posted in tsase

by hummerwjl » Wed Sep 04, 2019 1:48 am » in tsase

0 Replies

54165 Views

Last post by hummerwjl
Wed Sep 04, 2019 1:48 am
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

20252 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

18000 Views

Last post by graeme
Sun Aug 11, 2019 2:19 am
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

17629 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

20150 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

41720 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

20633 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

19809 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

22957 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

30254 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

23964 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

24203 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

23539 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

27597 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

25366 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

25745 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

22877 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

23711 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

24945 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

27778 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

21643 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

23453 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

27588 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

22609 Views

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

Search found 200 matches

Go to advanced search