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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

86741 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

243241 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

290600 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

51558 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

22484 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

157844 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

17719 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

25987 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

17848 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

18312 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

20202 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

22575 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

16638 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

22503 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

90966 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

16737 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

22103 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

31516 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

106563 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

108419 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

82239 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

15923 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

15621 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

94072 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

99150 Views

Last post by CMmoose
Sun Aug 05, 2012 5:07 am
Adsorbed atoms moving inside the metallic slab

Last post by rs1 « Wed Jun 27, 2012 4:22 am
Posted in VTSTTools

by rs1 » Wed Jun 27, 2012 4:22 am » in VTSTTools

0 Replies

68152 Views

Last post by rs1
Wed Jun 27, 2012 4:22 am
300T Flops?!

Last post by CMmoose « Tue Jun 19, 2012 5:20 am
Posted in eOn

by CMmoose » Tue Jun 19, 2012 5:20 am » in eOn

0 Replies

95249 Views

Last post by CMmoose
Tue Jun 19, 2012 5:20 am
Bad WU 1671211877_12_168317_0

Last post by CMmoose « Wed Jun 13, 2012 3:33 am
Posted in eOn

by CMmoose » Wed Jun 13, 2012 3:33 am » in eOn

0 Replies

95098 Views

Last post by CMmoose
Wed Jun 13, 2012 3:33 am
electronic minimization not converged

Last post by neb_user « Sat Jun 09, 2012 6:15 am
Posted in VTSTTools

by neb_user » Sat Jun 09, 2012 6:15 am » in VTSTTools

0 Replies

47964 Views

Last post by neb_user
Sat Jun 09, 2012 6:15 am
Servers down?

Last post by Betty McGrew « Fri May 18, 2012 8:48 am
Posted in eOn

by Betty McGrew » Fri May 18, 2012 8:48 am » in eOn

0 Replies

21409 Views

Last post by Betty McGrew
Fri May 18, 2012 8:48 am
Pd magnetic, MAGMOM?!

Last post by lourenco « Tue May 15, 2012 8:04 pm
Posted in VTSTTools

by lourenco » Tue May 15, 2012 8:04 pm » in VTSTTools

0 Replies

16633 Views

Last post by lourenco
Tue May 15, 2012 8:04 pm
Bad WU

Last post by CMmoose « Tue Apr 17, 2012 9:48 pm
Posted in eOn

by CMmoose » Tue Apr 17, 2012 9:48 pm » in eOn

0 Replies

95722 Views

Last post by CMmoose
Tue Apr 17, 2012 9:48 pm
Benchmarking NEB

Last post by vshapovalov « Thu Mar 29, 2012 1:08 am
Posted in VTSTTools

by vshapovalov » Thu Mar 29, 2012 1:08 am » in VTSTTools

0 Replies

70408 Views

Last post by vshapovalov
Thu Mar 29, 2012 1:08 am
partial charges in different orbtials

Last post by kambiz « Wed Mar 28, 2012 1:41 am
Posted in Bader

by kambiz » Wed Mar 28, 2012 1:41 am » in Bader

0 Replies

99235 Views

Last post by kambiz
Wed Mar 28, 2012 1:41 am
script for combining multiple vasprun.xml

Last post by vimal « Wed Mar 21, 2012 2:13 pm
Posted in VTSTTools

by vimal » Wed Mar 21, 2012 2:13 pm » in VTSTTools

0 Replies

102851 Views

Last post by vimal
Wed Mar 21, 2012 2:13 pm
dimer example running failure

Last post by synlquan « Wed Mar 14, 2012 8:40 am
Posted in VTSTTools

by synlquan » Wed Mar 14, 2012 8:40 am » in VTSTTools

0 Replies

16207 Views

Last post by synlquan
Wed Mar 14, 2012 8:40 am
The format of created DOS files

Last post by kambiz « Sun Mar 11, 2012 8:05 am
Posted in VTSTTools

by kambiz » Sun Mar 11, 2012 8:05 am » in VTSTTools

0 Replies

71013 Views

Last post by kambiz
Sun Mar 11, 2012 8:05 am
question on dosanalyze.pl

Last post by miaoms « Mon Feb 13, 2012 7:06 pm
Posted in VTSTTools

by miaoms » Mon Feb 13, 2012 7:06 pm » in VTSTTools

0 Replies

15137 Views

Last post by miaoms
Mon Feb 13, 2012 7:06 pm
NO Transition state!!!

Last post by asaduzza « Thu Feb 09, 2012 5:02 am
Posted in VTSTTools

by asaduzza » Thu Feb 09, 2012 5:02 am » in VTSTTools

0 Replies

15831 Views

Last post by asaduzza
Thu Feb 09, 2012 5:02 am
dipole moments using bader analysis

Last post by sampsa « Fri Dec 16, 2011 11:51 am
Posted in Bader

by sampsa » Fri Dec 16, 2011 11:51 am » in Bader

0 Replies

22363 Views

Last post by sampsa
Fri Dec 16, 2011 11:51 am
optimizer, EDIFF, and DdR in dimer

Last post by cenwanglai « Sat Nov 12, 2011 1:51 am
Posted in VTSTTools

by cenwanglai » Sat Nov 12, 2011 1:51 am » in VTSTTools

0 Replies

78002 Views

Last post by cenwanglai
Sat Nov 12, 2011 1:51 am
How can I restart a dimer rum?

Last post by cenwanglai « Wed Oct 12, 2011 1:42 pm
Posted in VTSTTools

by cenwanglai » Wed Oct 12, 2011 1:42 pm » in VTSTTools

0 Replies

80282 Views

Last post by cenwanglai
Wed Oct 12, 2011 1:42 pm
Trying to join team Old Weather

Last post by randi « Mon Sep 26, 2011 3:48 pm
Posted in eOn

by randi » Mon Sep 26, 2011 3:48 pm » in eOn

0 Replies

21545 Views

Last post by randi
Mon Sep 26, 2011 3:48 pm
Visualizing Difference in Charge Density

Last post by vimal « Mon Sep 12, 2011 4:05 pm
Posted in VTSTTools

by vimal » Mon Sep 12, 2011 4:05 pm » in VTSTTools

0 Replies

107903 Views

Last post by vimal
Mon Sep 12, 2011 4:05 pm
how to analyse the PDOS in Bader volume

Last post by ross « Thu Sep 01, 2011 4:25 pm
Posted in Bader

by ross » Thu Sep 01, 2011 4:25 pm » in Bader

0 Replies

97256 Views

Last post by ross
Thu Sep 01, 2011 4:25 pm
CHGCAR difference for adsorbed molecules on slabs

Last post by sibud « Sat Aug 27, 2011 8:29 pm
Posted in VTSTTools

by sibud » Sat Aug 27, 2011 8:29 pm » in VTSTTools

0 Replies

16355 Views

Last post by sibud
Sat Aug 27, 2011 8:29 pm
special DOS

Last post by mrelahifard « Mon Aug 22, 2011 7:47 am
Posted in VTSTTools

by mrelahifard » Mon Aug 22, 2011 7:47 am » in VTSTTools

0 Replies

15495 Views

Last post by mrelahifard
Mon Aug 22, 2011 7:47 am
Project duration?

Last post by Jwb52z « Sun Jul 31, 2011 1:00 am
Posted in eOn

by Jwb52z » Sun Jul 31, 2011 1:00 am » in eOn

0 Replies

129178 Views

Last post by Jwb52z
Sun Jul 31, 2011 1:00 am
chgdiff failed

Last post by paapu « Fri Jun 17, 2011 10:17 am
Posted in VTSTTools

by paapu » Fri Jun 17, 2011 10:17 am » in VTSTTools

0 Replies

54101 Views

Last post by paapu
Fri Jun 17, 2011 10:17 am
Test FAILS for Vasp5.2.2 DOS Projection in Bader Volumes

Last post by paapu « Fri Jun 03, 2011 11:53 am
Posted in Bader

by paapu » Fri Jun 03, 2011 11:53 am » in Bader

0 Replies

60058 Views

Last post by paapu
Fri Jun 03, 2011 11:53 am

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