UT theoretical chemistry code forum

Unanswered topics

Go to advanced search

Search found 206 matches

Topics

Replies

Views

Last post

Best Email Marketing Services in Delhi

Last post by Jhanviarora « Wed Aug 17, 2022 9:36 am
Posted in Bader

by Jhanviarora » Wed Aug 17, 2022 9:36 am » in Bader

0 Replies

1 Views

Last post by Jhanviarora
Wed Aug 17, 2022 9:36 am
Anahata Organic Sacred Ash or Vibhuti

Last post by anahatapureorganic « Wed Aug 17, 2022 5:53 am
Posted in VTSTTools

by anahatapureorganic » Wed Aug 17, 2022 5:53 am » in VTSTTools

0 Replies

1 Views

Last post by anahatapureorganic
Wed Aug 17, 2022 5:53 am
Anahata Keshamrit Hair Cleanser & Scalp Cleanser

Last post by anahatapureorganic « Wed Aug 17, 2022 5:52 am
Posted in VTSTTools

by anahatapureorganic » Wed Aug 17, 2022 5:52 am » in VTSTTools

0 Replies

1 Views

Last post by anahatapureorganic
Wed Aug 17, 2022 5:52 am
Organic shampoo- Keshamrit Conditioning Organic Shampoo with Coconut Milk

Last post by anahatapureorganic « Wed Aug 17, 2022 5:51 am
Posted in VTSTTools

by anahatapureorganic » Wed Aug 17, 2022 5:51 am » in VTSTTools

0 Replies

1 Views

Last post by anahatapureorganic
Wed Aug 17, 2022 5:51 am
Best Body Massage Oil Online- Anahata Organic

Last post by anahatapureorganic « Wed Aug 17, 2022 5:50 am
Posted in VTSTTools

by anahatapureorganic » Wed Aug 17, 2022 5:50 am » in VTSTTools

0 Replies

1 Views

Last post by anahatapureorganic
Wed Aug 17, 2022 5:50 am
Benefits of using Dhoop sticks at home

Last post by anahatapureorganic « Wed Aug 17, 2022 5:48 am
Posted in VTSTTools

by anahatapureorganic » Wed Aug 17, 2022 5:48 am » in VTSTTools

0 Replies

1 Views

Last post by anahatapureorganic
Wed Aug 17, 2022 5:48 am
Buy Enhancing Hibiscus Hair Oil For Hair Growth - Anahata

Last post by anahatapureorganic « Wed Aug 17, 2022 5:47 am
Posted in VTSTTools

by anahatapureorganic » Wed Aug 17, 2022 5:47 am » in VTSTTools

0 Replies

3 Views

Last post by anahatapureorganic
Wed Aug 17, 2022 5:47 am
NOOR - Eyebrow Growth Oil - Anahata Organic

Last post by anahatapureorganic « Wed Aug 17, 2022 5:45 am
Posted in VTSTTools

by anahatapureorganic » Wed Aug 17, 2022 5:45 am » in VTSTTools

0 Replies

4 Views

Last post by anahatapureorganic
Wed Aug 17, 2022 5:45 am
Buy Enriching Aloe Vera Hair Oil Online- Anahata Organic

Last post by anahatapureorganic « Wed Aug 17, 2022 5:45 am
Posted in VTSTTools

by anahatapureorganic » Wed Aug 17, 2022 5:45 am » in VTSTTools

0 Replies

1 Views

Last post by anahatapureorganic
Wed Aug 17, 2022 5:45 am
Buy Pure Herbal Mystical Hair Oil | Anahata Organic

Last post by anahatapureorganic « Wed Aug 17, 2022 5:42 am
Posted in VTSTTools

by anahatapureorganic » Wed Aug 17, 2022 5:42 am » in VTSTTools

0 Replies

1 Views

Last post by anahatapureorganic
Wed Aug 17, 2022 5:42 am
Best rose water for face

Last post by anahatapureorganic « Wed Aug 17, 2022 5:39 am
Posted in VTSTTools

by anahatapureorganic » Wed Aug 17, 2022 5:39 am » in VTSTTools

0 Replies

2 Views

Last post by anahatapureorganic
Wed Aug 17, 2022 5:39 am
Bandgap disappears

Last post by Shisui2014 « Tue Aug 09, 2022 9:28 am
Posted in Bader

by Shisui2014 » Tue Aug 09, 2022 9:28 am » in Bader

0 Replies

51 Views

Last post by Shisui2014
Tue Aug 09, 2022 9:28 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

86 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

113 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

113 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

557 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

611 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

655 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

721 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

909 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

1643 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

1494 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

4886 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

4757 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

8047 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

6772 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

7117 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

7109 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

7849 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

9180 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

10247 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

39590 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

16241 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

18014 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

16239 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

15794 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

17146 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

39737 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

18421 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

18042 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

21174 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

28097 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

22169 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

21344 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

21733 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

22207 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

23549 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

23543 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

21111 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

21886 Views

Last post by mmg016
Wed Feb 28, 2018 5:36 pm

Search found 206 matches

Go to advanced search