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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

529 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

556 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

588 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

2488 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

3065 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

20044 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

9121 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

9210 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

9924 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

9641 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

10216 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

31313 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

12770 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

11747 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

14060 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

20853 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

16177 Views

Last post by mmg016
Sun Jun 03, 2018 10:15 pm
Band gap script for Hybrid functional

Last post by santhanamoorthi « Fri May 25, 2018 3:37 am
Posted in VTSTTools

by santhanamoorthi » Fri May 25, 2018 3:37 am » in VTSTTools

0 Replies

15721 Views

Last post by santhanamoorthi
Fri May 25, 2018 3:37 am
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

14891 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

15761 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

15245 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

16919 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

17463 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

15366 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

14497 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

15292 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

16741 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

13773 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

15253 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

17284 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

14981 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

13957 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

14645 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

14817 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

16076 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

17633 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

15258 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

15019 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

15153 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

16797 Views

Last post by lmehdizadegannam
Mon Dec 14, 2015 3:56 pm
How should I find the different saddle poin

Last post by dft_imr2 « Wed Dec 09, 2015 6:44 am
Posted in VTSTTools

by dft_imr2 » Wed Dec 09, 2015 6:44 am » in VTSTTools

0 Replies

17410 Views

Last post by dft_imr2
Wed Dec 09, 2015 6:44 am
PDOS

Last post by science_please « Sat Oct 24, 2015 12:21 pm
Posted in tsase

by science_please » Sat Oct 24, 2015 12:21 pm » in tsase

0 Replies

22557 Views

Last post by science_please
Sat Oct 24, 2015 12:21 pm
Bug in reading CHGCAR when atomic coordinates are negative

Last post by Niek « Mon Oct 12, 2015 3:50 pm
Posted in Bader

by Niek » Mon Oct 12, 2015 3:50 pm » in Bader

0 Replies

17508 Views

Last post by Niek
Mon Oct 12, 2015 3:50 pm
Bader for CASTEP

Last post by mucui « Sat Oct 03, 2015 2:28 am
Posted in Bader

by mucui » Sat Oct 03, 2015 2:28 am » in Bader

0 Replies

17675 Views

Last post by mucui
Sat Oct 03, 2015 2:28 am
Need help

Last post by graeme « Thu Sep 24, 2015 8:22 pm
Posted in VTSTTools

by graeme » Thu Sep 24, 2015 8:22 pm » in VTSTTools

0 Replies

15522 Views

Last post by graeme
Thu Sep 24, 2015 8:22 pm
Bader with Quantum Espresso

Last post by yihu09 « Tue Sep 22, 2015 9:33 pm
Posted in Bader

by yihu09 » Tue Sep 22, 2015 9:33 pm » in Bader

0 Replies

18276 Views

Last post by yihu09
Tue Sep 22, 2015 9:33 pm
p-d hybridization= covalent bond??

Last post by nfpczhangwei « Fri Sep 11, 2015 6:35 am
Posted in Bader

by nfpczhangwei » Fri Sep 11, 2015 6:35 am » in Bader

0 Replies

17745 Views

Last post by nfpczhangwei
Fri Sep 11, 2015 6:35 am
bader charges in bulk GaN

Last post by Manjusha « Wed Jul 29, 2015 2:33 pm
Posted in Bader

by Manjusha » Wed Jul 29, 2015 2:33 pm » in Bader

0 Replies

18190 Views

Last post by Manjusha
Wed Jul 29, 2015 2:33 pm
Can ssneb run without VASP licensce?

Last post by Aniekan « Wed Jun 03, 2015 11:27 am
Posted in tsase

by Aniekan » Wed Jun 03, 2015 11:27 am » in tsase

0 Replies

20681 Views

Last post by Aniekan
Wed Jun 03, 2015 11:27 am
Bader Parameters (BCP, Energy Densities)

Last post by tkraemer « Thu May 14, 2015 12:24 pm
Posted in Bader

by tkraemer » Thu May 14, 2015 12:24 pm » in Bader

0 Replies

17502 Views

Last post by tkraemer
Thu May 14, 2015 12:24 pm

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