UT theoretical chemistry code forum

Unanswered topics

Go to advanced search

Search found 195 matches

Topics

Replies

Views

Last post

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

6636 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

8801 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

9856 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

10764 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

10747 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

10201 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

10483 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

10694 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

16675 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

10679 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

10828 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

11996 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

11438 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

17034 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

21758 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

17855 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

16543 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

17726 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

23158 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

22972 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

20083 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

29082 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

25352 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

13133 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

25316 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

29017 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

51922 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

31979 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

27483 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

31411 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

38435 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

31553 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

31216 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

30451 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

34552 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

33339 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

32643 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

29838 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

30556 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

32318 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

35358 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

29427 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

30290 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

35220 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

30648 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

30420 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

28987 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

29525 Views

Last post by hanieh
Mon Feb 06, 2017 9:56 am
Analysis "only when with core charges" yields unexpected results

Last post by tp.joe « Fri Jan 20, 2017 6:28 am
Posted in Bader

by tp.joe » Fri Jan 20, 2017 6:28 am » in Bader

0 Replies

30550 Views

Last post by tp.joe
Fri Jan 20, 2017 6:28 am
How to change the atomic force when using MD simulation performe dby VASP ?

Last post by conus « Fri Sep 09, 2016 11:26 am
Posted in eOn

by conus » Fri Sep 09, 2016 11:26 am » in eOn

0 Replies

28466 Views

Last post by conus
Fri Sep 09, 2016 11:26 am

Search found 195 matches

Go to advanced search