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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

149572 Views

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

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Visualizing Difference in Charge Density

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

by vimal » Mon Sep 12, 2011 4:05 pm

0 Replies

107669 Views

Last post by vimal
Mon Sep 12, 2011 4:05 pm
quick min algorithem; peridoic spikes

Last post by dano « Thu Sep 08, 2011 1:51 pm
Replies: 3
by kai » Fri Aug 26, 2011 9:43 pm

3 Replies

119337 Views

Last post by dano
Thu Sep 08, 2011 1:51 pm
visualise movie.xyz

Last post by dano « Thu Sep 08, 2011 1:38 pm
Replies: 2
by tarzan11_11 » Sun Sep 04, 2011 12:05 pm

2 Replies

169063 Views

Last post by dano
Thu Sep 08, 2011 1:38 pm
POSCAR generation

Last post by graeme « Thu Sep 08, 2011 1:15 am
Replies: 3
by tarzan11_11 » Thu Aug 25, 2011 9:44 am

3 Replies

207130 Views

Last post by graeme
Thu Sep 08, 2011 1:15 am
Problem about compliation of vtstcode v2.4 with vasp 5.2.12

Last post by graeme « Wed Sep 07, 2011 1:20 pm
Replies: 3
by king_jim » Wed Sep 07, 2011 2:31 am

3 Replies

23090 Views

Last post by graeme
Wed Sep 07, 2011 1:20 pm
CHGCAR difference for adsorbed molecules on slabs

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

by sibud » Sat Aug 27, 2011 8:29 pm

0 Replies

16267 Views

Last post by sibud
Sat Aug 27, 2011 8:29 pm
DYNAMICAL MATRIX reference

Last post by kai « Fri Aug 26, 2011 9:37 pm
Replies: 2
by kai » Wed Aug 24, 2011 5:48 am

2 Replies

84470 Views

Last post by kai
Fri Aug 26, 2011 9:37 pm
Problem of Compilation of version 2.04

Last post by graeme « Wed Aug 24, 2011 9:06 pm
Replies: 1
by rlzhou » Sun Aug 07, 2011 2:19 am

1 Replies

78683 Views

Last post by graeme
Wed Aug 24, 2011 9:06 pm
about installation

Last post by graeme « Wed Aug 24, 2011 9:02 pm
Replies: 1
by sharma » Fri Jul 29, 2011 1:48 am

1 Replies

6037 Views

Last post by graeme
Wed Aug 24, 2011 9:02 pm
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

112481 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

109184 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

112322 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

9009 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

15417 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

112212 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

123125 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

61465 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

193584 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

134397 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

248619 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

13616 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

529003 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

8586 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

106455 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

85495 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

133254 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

180845 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

100106 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

53925 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

93603 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

86772 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

73531 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

191774 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

81133 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

80468 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

80398 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

75743 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

75861 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

105600 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

98948 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

7094 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

224611 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

125565 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

203301 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

124438 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

107770 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

216711 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

75796 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

50107 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

84802 Views

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

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