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Posting: vasp source code

Last post by graeme « Wed Jul 10, 2024 11:44 am

by graeme » Wed Jul 10, 2024 11:44 am

0 Replies

38758 Views

Last post by graeme
Wed Jul 10, 2024 11:44 am

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optimizer for CNEB

Last post by kai « Wed Aug 24, 2011 5:44 am
Replies: 1
by cenwanglai » Tue Aug 23, 2011 3:32 am

1 Replies

24700 Views

Last post by kai
Wed Aug 24, 2011 5:44 am
EDIFFG = -0.1 is enough for CNEB to find the barrier?

Last post by kai « Wed Aug 24, 2011 5:42 am
Replies: 2
by cenwanglai » Fri Aug 19, 2011 10:24 am

2 Replies

26494 Views

Last post by kai
Wed Aug 24, 2011 5:42 am
How to make a ZPE correction for saddle point?

Last post by graeme « Tue Aug 23, 2011 3:37 am
Replies: 1
by cenwanglai » Mon Aug 22, 2011 8:42 am

1 Replies

26219 Views

Last post by graeme
Tue Aug 23, 2011 3:37 am
Peculiar application of NEB

Last post by graeme « Tue Aug 23, 2011 3:31 am
Replies: 3
by cbbasak » Mon Aug 08, 2011 3:54 pm

3 Replies

7870 Views

Last post by graeme
Tue Aug 23, 2011 3:31 am
special DOS

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

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

0 Replies

12217 Views

Last post by mrelahifard
Mon Aug 22, 2011 7:47 am
Force acting on one of the images in CL-NEB is huge

Last post by kambiz « Mon Aug 22, 2011 1:10 am
Replies: 2
by kambiz » Sun Aug 21, 2011 10:32 am

2 Replies

24886 Views

Last post by kambiz
Mon Aug 22, 2011 1:10 am
A STOPCAR can stop a NEB run?

Last post by cenwanglai « Fri Aug 19, 2011 10:13 am
Replies: 3
by cenwanglai » Wed Mar 23, 2011 8:40 am

3 Replies

28866 Views

Last post by cenwanglai
Fri Aug 19, 2011 10:13 am
CI-NEB in DFT+D2

Last post by kai « Wed Aug 17, 2011 5:11 am
Replies: 1
by kai » Mon Aug 15, 2011 5:44 am

1 Replies

14073 Views

Last post by kai
Wed Aug 17, 2011 5:11 am
dimer NEB

Last post by graeme « Fri Aug 05, 2011 2:27 pm
Replies: 3
by tarzan11_11 » Thu Aug 04, 2011 8:12 am

3 Replies

39593 Views

Last post by graeme
Fri Aug 05, 2011 2:27 pm
NEB_first taste

Last post by graeme « Thu Aug 04, 2011 3:10 pm
Replies: 1
by tarzan11_11 » Thu Aug 04, 2011 4:16 am

1 Replies

28626 Views

Last post by graeme
Thu Aug 04, 2011 3:10 pm
CI-NEB combined with spin polarized calculations

Last post by Neutrino « Tue Jul 19, 2011 2:25 pm
Replies: 4
by Neutrino » Mon Jul 18, 2011 5:02 pm

4 Replies

52731 Views

Last post by Neutrino
Tue Jul 19, 2011 2:25 pm
ferromagnetic and antiferromagnetic calculations

Last post by graeme « Mon Jul 18, 2011 3:34 pm
Replies: 1
by chandrima » Mon Jul 18, 2011 3:09 pm

1 Replies

12723 Views

Last post by graeme
Mon Jul 18, 2011 3:34 pm
Dynamical matrix calculation

Last post by Neutrino « Tue Jul 12, 2011 7:35 pm
Replies: 11
by pgopal » Fri Apr 01, 2011 2:11 am

11 Replies

115455 Views

Last post by Neutrino
Tue Jul 12, 2011 7:35 pm
NEB calculation on the defect surface of Ceria (111)

Last post by ivast « Tue Jul 12, 2011 11:25 am
Replies: 1
by ivast » Fri Jul 01, 2011 10:05 am

1 Replies

8035 Views

Last post by ivast
Tue Jul 12, 2011 11:25 am
Image distance in Cl-NEB

Last post by kambiz « Fri Jul 01, 2011 1:31 am
Replies: 2
by kambiz » Thu Jun 30, 2011 3:05 am

2 Replies

22347 Views

Last post by kambiz
Fri Jul 01, 2011 1:31 am
dist.pl

Last post by graeme « Wed Jun 29, 2011 12:47 pm
Replies: 1
by kambiz » Wed Jun 29, 2011 4:53 am

1 Replies

18143 Views

Last post by graeme
Wed Jun 29, 2011 12:47 pm
UT Optimizers without Transition state search

Last post by graeme « Tue Jun 28, 2011 12:18 am
Replies: 1
by cmuhich » Mon Jun 27, 2011 5:14 pm

1 Replies

26215 Views

Last post by graeme
Tue Jun 28, 2011 12:18 am
Problem during TS-searching by CI-NEB

Last post by leon_qian « Mon Jun 27, 2011 7:12 am
Replies: 5
by leon_qian » Thu Jun 23, 2011 2:25 pm

5 Replies

37881 Views

Last post by leon_qian
Mon Jun 27, 2011 7:12 am
Weird NEB results

Last post by sig « Wed Jun 22, 2011 4:00 pm
Replies: 4
by sig » Tue Jun 21, 2011 3:05 pm

4 Replies

23125 Views

Last post by sig
Wed Jun 22, 2011 4:00 pm
chgdiff failed

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

by paapu » Fri Jun 17, 2011 10:17 am

0 Replies

17710 Views

Last post by paapu
Fri Jun 17, 2011 10:17 am
Two imaginary frequency

Last post by lgxyz « Fri Jun 17, 2011 7:12 am
Replies: 2
by lgxyz » Tue Jun 07, 2011 1:14 am

2 Replies

20747 Views

Last post by lgxyz
Fri Jun 17, 2011 7:12 am
akmc_sp.sub format

Last post by graeme « Fri Jun 10, 2011 9:49 pm
Replies: 1
by kambiz » Sat Jun 04, 2011 10:02 am

1 Replies

18923 Views

Last post by graeme
Fri Jun 10, 2011 9:49 pm
Examples to test if VTSTTool has been installed properly

Last post by rs1 « Thu Jun 02, 2011 3:51 am

by rs1 » Thu Jun 02, 2011 3:51 am

0 Replies

25551 Views

Last post by rs1
Thu Jun 02, 2011 3:51 am
ISYM=0

Last post by graeme « Wed Jun 01, 2011 1:36 pm
Replies: 5
by Neutrino » Tue May 24, 2011 1:57 pm

5 Replies

43209 Views

Last post by graeme
Wed Jun 01, 2011 1:36 pm
Choice of optimizer vs. force magnitude

Last post by graeme « Wed Jun 01, 2011 2:58 am
Replies: 1
by vshapovalov » Sat May 28, 2011 3:28 pm

1 Replies

17593 Views

Last post by graeme
Wed Jun 01, 2011 2:58 am
Extracting arbitrary step from Dimer run?

Last post by graeme « Wed Jun 01, 2011 2:50 am
Replies: 1
by vshapovalov » Sat May 28, 2011 2:55 pm

1 Replies

16877 Views

Last post by graeme
Wed Jun 01, 2011 2:50 am
Maximum number of rotations in a Dimer run

Last post by graeme « Wed Jun 01, 2011 2:46 am
Replies: 1
by vshapovalov » Tue May 31, 2011 7:47 pm

1 Replies

17070 Views

Last post by graeme
Wed Jun 01, 2011 2:46 am
problem with neb.dat

Last post by kambiz « Mon May 30, 2011 5:33 am

by kambiz » Mon May 30, 2011 5:33 am

0 Replies

21770 Views

Last post by kambiz
Mon May 30, 2011 5:33 am
No barrier

Last post by kambiz « Mon May 30, 2011 4:20 am

by kambiz » Mon May 30, 2011 4:20 am

0 Replies

21731 Views

Last post by kambiz
Mon May 30, 2011 4:20 am
Wrong interpolation of images using nebmake

Last post by kambiz « Wed May 25, 2011 1:45 am
Replies: 2
by kambiz » Tue May 17, 2011 7:32 am

2 Replies

22291 Views

Last post by kambiz
Wed May 25, 2011 1:45 am
How does FMAGFLAG effect a ClNEB run?

Last post by graeme « Mon May 09, 2011 6:54 am
Replies: 2
by cenwanglai » Sat May 07, 2011 3:17 am

2 Replies

20908 Views

Last post by graeme
Mon May 09, 2011 6:54 am
Dimer method: Definition of the dimer separation

Last post by graeme « Mon May 09, 2011 6:45 am
Replies: 1
by bjork » Thu May 05, 2011 7:14 am

1 Replies

6340 Views

Last post by graeme
Mon May 09, 2011 6:45 am
About EDIFFG

Last post by piaoxue001 « Sat May 07, 2011 12:17 am
Replies: 8
by piaoxue001 » Mon Apr 25, 2011 1:54 am

8 Replies

53251 Views

Last post by piaoxue001
Sat May 07, 2011 12:17 am
My CINEB run is reasonable (with attachment)?

Last post by cenwanglai « Thu Apr 28, 2011 5:51 am
Replies: 3
by cenwanglai » Wed Apr 27, 2011 9:28 am

3 Replies

27105 Views

Last post by cenwanglai
Thu Apr 28, 2011 5:51 am
DOS for Specific Group of Atoms

Last post by graeme « Tue Apr 26, 2011 3:06 pm
Replies: 3
by vimal » Thu Apr 21, 2011 12:41 pm

3 Replies

44142 Views

Last post by graeme
Tue Apr 26, 2011 3:06 pm
What does the EDIFFG stand for for a CNEB run?

Last post by graeme « Tue Apr 26, 2011 3:00 pm
Replies: 3
by cenwanglai » Tue Apr 26, 2011 6:45 am

3 Replies

27848 Views

Last post by graeme
Tue Apr 26, 2011 3:00 pm
how to find force acting on an image

Last post by graeme « Tue Apr 26, 2011 2:56 pm
Replies: 2
by stractor » Fri Nov 26, 2010 7:30 am

2 Replies

24441 Views

Last post by graeme
Tue Apr 26, 2011 2:56 pm
the efficiency of CI-NEB

Last post by lgxyz « Fri Apr 15, 2011 3:57 am
Replies: 7
by lgxyz » Thu Dec 02, 2010 7:20 am

7 Replies

44317 Views

Last post by lgxyz
Fri Apr 15, 2011 3:57 am
Image interval will set to be equal when a new image added?

Last post by graeme « Mon Mar 28, 2011 12:45 am
Replies: 1
by cenwanglai » Sat Mar 26, 2011 5:58 am

1 Replies

16032 Views

Last post by graeme
Mon Mar 28, 2011 12:45 am
Oxygen interstitial diffusion

Last post by lexa « Thu Mar 24, 2011 8:17 am

by lexa » Thu Mar 24, 2011 8:17 am

0 Replies

16834 Views

Last post by lexa
Thu Mar 24, 2011 8:17 am
NEB noob seeks tips...

Last post by Adam « Wed Mar 23, 2011 10:53 pm

by Adam » Wed Mar 23, 2011 10:53 pm

0 Replies

25921 Views

Last post by Adam
Wed Mar 23, 2011 10:53 pm
VTST

Last post by graeme « Mon Mar 21, 2011 6:11 am
Replies: 7
by kambiz » Wed Mar 16, 2011 2:33 am

7 Replies

45557 Views

Last post by graeme
Mon Mar 21, 2011 6:11 am
EDIFF and EDIFFG

Last post by graeme « Tue Mar 08, 2011 4:21 pm
Replies: 1
by hexiujie » Tue Mar 08, 2011 12:17 pm

1 Replies

21087 Views

Last post by graeme
Tue Mar 08, 2011 4:21 pm
What is the forces standing for in neb.dat?

Last post by graeme « Tue Mar 08, 2011 5:23 am
Replies: 3
by cenwanglai » Mon Mar 07, 2011 2:36 am

3 Replies

25003 Views

Last post by graeme
Tue Mar 08, 2011 5:23 am
image

Last post by hexiujie « Tue Mar 08, 2011 3:22 am
Replies: 2
by hexiujie » Wed Feb 23, 2011 2:42 am

2 Replies

20312 Views

Last post by hexiujie
Tue Mar 08, 2011 3:22 am
How do I restart an NEB calculation?

Last post by cenwanglai « Mon Mar 07, 2011 8:00 am
Replies: 7
by jianmin » Wed Feb 03, 2010 2:31 pm

7 Replies

50925 Views

Last post by cenwanglai
Mon Mar 07, 2011 8:00 am
nebbarrier.pl and dist.pl

Last post by cenwanglai « Mon Mar 07, 2011 1:31 am
Replies: 3
by hlzya » Wed Aug 13, 2008 2:19 pm

3 Replies

33106 Views

Last post by cenwanglai
Mon Mar 07, 2011 1:31 am
Frequency calculation with DYNMAT and IBRION=5

Last post by graeme « Fri Mar 04, 2011 3:25 pm
Replies: 3
by amavr » Thu Mar 03, 2011 4:28 pm

3 Replies

15473 Views

Last post by graeme
Fri Mar 04, 2011 3:25 pm
Run a simple NEB in vtstool embeded vasp.

Last post by cenwanglai « Fri Mar 04, 2011 12:53 am
Replies: 2
by cenwanglai » Thu Mar 03, 2011 6:36 am

2 Replies

22749 Views

Last post by cenwanglai
Fri Mar 04, 2011 12:53 am
A Cl-NEB and/or NEB must with a minus EDIFFG?

Last post by cenwanglai « Fri Mar 04, 2011 12:52 am
Replies: 2
by cenwanglai » Thu Mar 03, 2011 5:49 am

2 Replies

22170 Views

Last post by cenwanglai
Fri Mar 04, 2011 12:52 am

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