UT theoretical chemistry code forum

Unanswered topics

Go to advanced search

Search found 191 matches

Topics

Replies

Views

Last post

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

127 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

226 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

252 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

308 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

505 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

1236 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

1082 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

4718 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

4564 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

5494 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

6449 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

6699 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

6688 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

7544 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

8759 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

9896 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

38612 Views

Last post by hummerwjl
Wed Sep 04, 2019 1:48 am
Daily Deals: An Innovative Shopping Fashion That Valued For Money

Last post by graeme « Tue Sep 03, 2019 12:55 pm
Posted in VTSTTools

by graeme » Tue Sep 03, 2019 12:55 pm » in VTSTTools

0 Replies

15784 Views

Last post by graeme
Tue Sep 03, 2019 12:55 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

16859 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

15872 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

15412 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

16651 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

39121 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

18110 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

17092 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

20836 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

27619 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

21755 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

20334 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

21391 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

21750 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

23155 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

23205 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

20724 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

21538 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

20798 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

25535 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

19487 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

21352 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

24415 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

20282 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

19150 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

20073 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

20641 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

22553 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

23906 Views

Last post by conus
Fri Sep 09, 2016 11:26 am
ERROR: should be no new maxima in edge refinement

Last post by belhboub « Thu Aug 18, 2016 6:16 pm
Posted in Bader

by belhboub » Thu Aug 18, 2016 6:16 pm » in Bader

0 Replies

20533 Views

Last post by belhboub
Thu Aug 18, 2016 6:16 pm
About the bader volume which it gives

Last post by wangd « Thu May 26, 2016 3:22 pm
Posted in Bader

by wangd » Thu May 26, 2016 3:22 pm » in Bader

0 Replies

20444 Views

Last post by wangd
Thu May 26, 2016 3:22 pm
Bader charges bulk vs supercell

Last post by arwa68 « Tue May 24, 2016 8:42 am
Posted in Bader

by arwa68 » Tue May 24, 2016 8:42 am » in Bader

0 Replies

20253 Views

Last post by arwa68
Tue May 24, 2016 8:42 am
Getting Zero charges in Bader analysis

Last post by lmehdizadegannam « Mon Dec 14, 2015 3:56 pm
Posted in Bader

by lmehdizadegannam » Mon Dec 14, 2015 3:56 pm » in Bader

0 Replies

21710 Views

Last post by lmehdizadegannam
Mon Dec 14, 2015 3:56 pm

Search found 191 matches

Go to advanced search