UT theoretical chemistry code forum

Unanswered topics

Go to advanced search

Search found 180 matches

Topics

Replies

Views

Last post

NEB with vdW-optB88

Last post by atash « Mon Mar 30, 2015 9:21 am
Posted in VTSTTools

by atash » Mon Mar 30, 2015 9:21 am » in VTSTTools

0 Replies

19679 Views

Last post by atash
Mon Mar 30, 2015 9:21 am
How to edit main.F

Last post by graeme « Fri Feb 06, 2015 6:56 pm
Posted in Bader

by graeme » Fri Feb 06, 2015 6:56 pm » in Bader

0 Replies

13962 Views

Last post by graeme
Fri Feb 06, 2015 6:56 pm
Can Bader provide charge for each atom?

Last post by arwa68 « Tue Dec 16, 2014 1:38 pm
Posted in Bader

by arwa68 » Tue Dec 16, 2014 1:38 pm » in Bader

0 Replies

14894 Views

Last post by arwa68
Tue Dec 16, 2014 1:38 pm
CNEB with vdW corrections

Last post by cenwanglai « Sun Dec 14, 2014 6:34 am
Posted in VTSTTools

by cenwanglai » Sun Dec 14, 2014 6:34 am » in VTSTTools

0 Replies

13365 Views

Last post by cenwanglai
Sun Dec 14, 2014 6:34 am
Reference ???

Last post by graeme « Tue Sep 23, 2014 1:08 pm
Posted in VTSTTools

by graeme » Tue Sep 23, 2014 1:08 pm » in VTSTTools

0 Replies

12601 Views

Last post by graeme
Tue Sep 23, 2014 1:08 pm
Structural Distortion during NEB run

Last post by psriv « Sun Aug 31, 2014 8:56 am
Posted in VTSTTools

by psriv » Sun Aug 31, 2014 8:56 am » in VTSTTools

0 Replies

12803 Views

Last post by psriv
Sun Aug 31, 2014 8:56 am
lanczos: so long a journey

Last post by hakuna « Tue May 27, 2014 1:54 am
Posted in VTSTTools

by hakuna » Tue May 27, 2014 1:54 am » in VTSTTools

0 Replies

12713 Views

Last post by hakuna
Tue May 27, 2014 1:54 am
Linux vs. Windows

Last post by majortim « Sat Apr 26, 2014 10:38 pm
Posted in eOn

by majortim » Sat Apr 26, 2014 10:38 pm » in eOn

0 Replies

14925 Views

Last post by majortim
Sat Apr 26, 2014 10:38 pm
Cuda 6 -> Easy GPU support for eOn ?

Last post by Zarck « Thu Apr 17, 2014 11:38 pm
Posted in eOn

by Zarck » Thu Apr 17, 2014 11:38 pm » in eOn

0 Replies

15694 Views

Last post by Zarck
Thu Apr 17, 2014 11:38 pm
frequency at saddle point

Last post by lxs234 « Tue Apr 01, 2014 10:40 am
Posted in VTSTTools

by lxs234 » Tue Apr 01, 2014 10:40 am » in VTSTTools

0 Replies

13594 Views

Last post by lxs234
Tue Apr 01, 2014 10:40 am
Error in compile VASP with VASP_MPMD

Last post by sungeng « Tue Mar 18, 2014 8:54 am
Posted in eOn

by sungeng » Tue Mar 18, 2014 8:54 am » in eOn

0 Replies

14238 Views

Last post by sungeng
Tue Mar 18, 2014 8:54 am
Fortran Runtime Error: Very large Bad number

Last post by ChrisG « Wed Jan 29, 2014 12:32 pm
Posted in Bader

by ChrisG » Wed Jan 29, 2014 12:32 pm » in Bader

0 Replies

12642 Views

Last post by ChrisG
Wed Jan 29, 2014 12:32 pm
VESTA Charge Density Plotting - Legend

Last post by JasselM « Wed Jan 29, 2014 11:40 am
Posted in VTSTTools

by JasselM » Wed Jan 29, 2014 11:40 am » in VTSTTools

0 Replies

13773 Views

Last post by JasselM
Wed Jan 29, 2014 11:40 am
How to use the 'neb2lan.pl' ?

Last post by todali « Fri Jan 17, 2014 9:25 am
Posted in VTSTTools

by todali » Fri Jan 17, 2014 9:25 am » in VTSTTools

0 Replies

9485 Views

Last post by todali
Fri Jan 17, 2014 9:25 am
xdat2xyz.pl giving me error

Last post by captainalright « Fri Jan 17, 2014 12:45 am
Posted in VTSTTools

by captainalright » Fri Jan 17, 2014 12:45 am » in VTSTTools

0 Replies

10285 Views

Last post by captainalright
Fri Jan 17, 2014 12:45 am
SS-NEB DEFECTS

Last post by rafaelbna « Thu Jan 16, 2014 6:39 pm
Posted in VTSTTools

by rafaelbna » Thu Jan 16, 2014 6:39 pm » in VTSTTools

0 Replies

9321 Views

Last post by rafaelbna
Thu Jan 16, 2014 6:39 pm
SS-NEB DEFECTS

Last post by rafaelbna « Thu Jan 16, 2014 6:39 pm
Posted in VTSTTools

by rafaelbna » Thu Jan 16, 2014 6:39 pm » in VTSTTools

0 Replies

8146 Views

Last post by rafaelbna
Thu Jan 16, 2014 6:39 pm
compilation of VTST3.0d in VASP 5.3.3

Last post by lsl « Tue Jan 14, 2014 2:25 pm
Posted in VTSTTools

by lsl » Tue Jan 14, 2014 2:25 pm » in VTSTTools

0 Replies

11561 Views

Last post by lsl
Tue Jan 14, 2014 2:25 pm
Bader charges for symmetric molecules

Last post by andyrox « Mon Jan 13, 2014 3:44 pm
Posted in Bader

by andyrox » Mon Jan 13, 2014 3:44 pm » in Bader

0 Replies

10582 Views

Last post by andyrox
Mon Jan 13, 2014 3:44 pm
examples

Last post by ivalencia « Fri Jan 10, 2014 7:00 pm
Posted in tsase

by ivalencia » Fri Jan 10, 2014 7:00 pm » in tsase

0 Replies

15611 Views

Last post by ivalencia
Fri Jan 10, 2014 7:00 pm
In molecule Hydrogen Sulphur, hydrogen atom is negative.

Last post by quakeliu « Sun Dec 08, 2013 5:50 am
Posted in Bader

by quakeliu » Sun Dec 08, 2013 5:50 am » in Bader

0 Replies

9158 Views

Last post by quakeliu
Sun Dec 08, 2013 5:50 am
Dimer force higher than EDIFFG when job finishes

Last post by yeehaw « Tue Oct 01, 2013 4:21 pm
Posted in VTSTTools

by yeehaw » Tue Oct 01, 2013 4:21 pm » in VTSTTools

0 Replies

7831 Views

Last post by yeehaw
Tue Oct 01, 2013 4:21 pm
LINUX 64b Tasks Compute Error a Lot!

Last post by Tex1954 « Fri Sep 13, 2013 2:32 pm
Posted in eOn

by Tex1954 » Fri Sep 13, 2013 2:32 pm » in eOn

0 Replies

16974 Views

Last post by Tex1954
Fri Sep 13, 2013 2:32 pm
FIRE Implementation

Last post by olderandcolder « Thu Sep 12, 2013 4:24 am
Posted in VTSTTools

by olderandcolder » Thu Sep 12, 2013 4:24 am » in VTSTTools

0 Replies

7727 Views

Last post by olderandcolder
Thu Sep 12, 2013 4:24 am
Incorrect vibration mode after ci-neb convergency

Last post by lgxyz « Mon Aug 05, 2013 1:10 am
Posted in VTSTTools

by lgxyz » Mon Aug 05, 2013 1:10 am » in VTSTTools

0 Replies

10343 Views

Last post by lgxyz
Mon Aug 05, 2013 1:10 am
NEB convergence

Last post by kambiz « Fri Jul 19, 2013 11:38 am
Posted in VTSTTools

by kambiz » Fri Jul 19, 2013 11:38 am » in VTSTTools

0 Replies

8525 Views

Last post by kambiz
Fri Jul 19, 2013 11:38 am
Harlan is a high level language for general purpose GPU comp

Last post by Zarck « Mon Jul 08, 2013 11:25 pm
Posted in eOn

by Zarck » Mon Jul 08, 2013 11:25 pm » in eOn

0 Replies

12892 Views

Last post by Zarck
Mon Jul 08, 2013 11:25 pm
Harlan is a high level language for general purpose GPU comp

Last post by Zarck « Mon Jul 08, 2013 11:25 pm
Posted in eOn

by Zarck » Mon Jul 08, 2013 11:25 pm » in eOn

0 Replies

13115 Views

Last post by Zarck
Mon Jul 08, 2013 11:25 pm
Band decomposed charge with in an atomic volume

Last post by aqua1974 « Wed Jun 19, 2013 8:56 am
Posted in Bader

by aqua1974 » Wed Jun 19, 2013 8:56 am » in Bader

0 Replies

36180 Views

Last post by aqua1974
Wed Jun 19, 2013 8:56 am
Problems when compiling VASP with bdrpro.F

Last post by ecustman « Wed Jun 19, 2013 8:36 am
Posted in Bader

by ecustman » Wed Jun 19, 2013 8:36 am » in Bader

0 Replies

9042 Views

Last post by ecustman
Wed Jun 19, 2013 8:36 am
GPU Computing

Last post by Balmer « Sun Jun 09, 2013 6:00 am
Posted in eOn

by Balmer » Sun Jun 09, 2013 6:00 am » in eOn

0 Replies

13037 Views

Last post by Balmer
Sun Jun 09, 2013 6:00 am
Calculated activation energy seems to be wrong.

Last post by jhk « Sun Jun 02, 2013 7:01 am
Posted in VTSTTools

by jhk » Sun Jun 02, 2013 7:01 am » in VTSTTools

0 Replies

8161 Views

Last post by jhk
Sun Jun 02, 2013 7:01 am
DOS Projection in Bader Volumes (total charge problem)

Last post by alicewumin « Mon Apr 22, 2013 8:31 am
Posted in Bader

by alicewumin » Mon Apr 22, 2013 8:31 am » in Bader

0 Replies

11351 Views

Last post by alicewumin
Mon Apr 22, 2013 8:31 am
d-band center calculation error

Last post by beyondbelief « Thu Apr 18, 2013 6:01 pm
Posted in VTSTTools

by beyondbelief » Thu Apr 18, 2013 6:01 pm » in VTSTTools

0 Replies

8482 Views

Last post by beyondbelief
Thu Apr 18, 2013 6:01 pm
cNEB possible convergence issue?

Last post by henrymorg « Thu Apr 18, 2013 3:03 pm
Posted in VTSTTools

by henrymorg » Thu Apr 18, 2013 3:03 pm » in VTSTTools

0 Replies

9089 Views

Last post by henrymorg
Thu Apr 18, 2013 3:03 pm
chgsplit.sh script

Last post by nulakani « Mon Mar 25, 2013 4:53 pm
Posted in VTSTTools

by nulakani » Mon Mar 25, 2013 4:53 pm » in VTSTTools

0 Replies

10499 Views

Last post by nulakani
Mon Mar 25, 2013 4:53 pm
Bader charge on each atom is different

Last post by nulakani « Fri Mar 22, 2013 2:18 pm
Posted in Bader

by nulakani » Fri Mar 22, 2013 2:18 pm » in Bader

0 Replies

8965 Views

Last post by nulakani
Fri Mar 22, 2013 2:18 pm
possible bandgap.pl bug

Last post by cjobrien « Tue Feb 05, 2013 3:14 pm
Posted in VTSTTools

by cjobrien » Tue Feb 05, 2013 3:14 pm » in VTSTTools

0 Replies

7335 Views

Last post by cjobrien
Tue Feb 05, 2013 3:14 pm
DMol3 Atomic Orbital coefficients

Last post by clayton « Sat Dec 08, 2012 5:05 pm
Posted in Bader

by clayton » Sat Dec 08, 2012 5:05 pm » in Bader

0 Replies

9264 Views

Last post by clayton
Sat Dec 08, 2012 5:05 pm
Calculation of Charge Transfer and results

Last post by Dada « Mon Dec 03, 2012 7:16 am
Posted in Bader

by Dada » Mon Dec 03, 2012 7:16 am » in Bader

0 Replies

8515 Views

Last post by Dada
Mon Dec 03, 2012 7:16 am
Model System(175 atoms free to move)

Last post by bluexiaobird « Sun Dec 02, 2012 12:11 pm
Posted in VTSTTools

by bluexiaobird » Sun Dec 02, 2012 12:11 pm » in VTSTTools

0 Replies

7467 Views

Last post by bluexiaobird
Sun Dec 02, 2012 12:11 pm
Strusture of licoo2

Last post by maryamabubakr « Wed Nov 14, 2012 5:48 am
Posted in Bader

by maryamabubakr » Wed Nov 14, 2012 5:48 am » in Bader

0 Replies

8420 Views

Last post by maryamabubakr
Wed Nov 14, 2012 5:48 am
Prole Feed

Last post by The King's Own « Mon Oct 22, 2012 3:53 am
Posted in eOn

by The King's Own » Mon Oct 22, 2012 3:53 am » in eOn

0 Replies

13673 Views

Last post by The King's Own
Mon Oct 22, 2012 3:53 am
This is what pisses people off ...

Last post by CMmoose « Sun Oct 21, 2012 6:31 am
Posted in eOn

by CMmoose » Sun Oct 21, 2012 6:31 am » in eOn

0 Replies

12596 Views

Last post by CMmoose
Sun Oct 21, 2012 6:31 am
Lots of failures

Last post by CMmoose « Mon Oct 15, 2012 8:14 pm
Posted in eOn

by CMmoose » Mon Oct 15, 2012 8:14 pm » in eOn

0 Replies

10379 Views

Last post by CMmoose
Mon Oct 15, 2012 8:14 pm
Ionic radius

Last post by eduard « Wed Sep 19, 2012 10:30 am
Posted in Bader

by eduard » Wed Sep 19, 2012 10:30 am » in Bader

0 Replies

7710 Views

Last post by eduard
Wed Sep 19, 2012 10:30 am
error compilation of VTST codes in VASP.5.3.2

Last post by graeme « Sun Sep 16, 2012 6:27 pm
Posted in VTSTTools

by graeme » Sun Sep 16, 2012 6:27 pm » in VTSTTools

0 Replies

5286 Views

Last post by graeme
Sun Sep 16, 2012 6:27 pm
CI-NEB calculation with breaking of bond and spin

Last post by wbird « Sat Sep 01, 2012 5:17 am
Posted in VTSTTools

by wbird » Sat Sep 01, 2012 5:17 am » in VTSTTools

0 Replies

6027 Views

Last post by wbird
Sat Sep 01, 2012 5:17 am
how to avoid dimer search leading to TS with high barrier

Last post by gump_813 « Tue Aug 07, 2012 4:17 pm
Posted in VTSTTools

by gump_813 » Tue Aug 07, 2012 4:17 pm » in VTSTTools

0 Replies

5457 Views

Last post by gump_813
Tue Aug 07, 2012 4:17 pm
cancelled by server

Last post by CMmoose « Sun Aug 05, 2012 5:07 am
Posted in eOn

by CMmoose » Sun Aug 05, 2012 5:07 am » in eOn

0 Replies

7270 Views

Last post by CMmoose
Sun Aug 05, 2012 5:07 am

Search found 180 matches

Go to advanced search