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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

142242 Views

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

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dymselsph.pl radius for Au/TiO2

Last post by graeme « Wed Aug 04, 2010 3:24 pm
Replies: 1
by ngoldman » Tue Aug 03, 2010 11:16 pm

1 Replies

6993 Views

Last post by graeme
Wed Aug 04, 2010 3:24 pm
distance between images.

Last post by graeme « Wed Aug 04, 2010 3:20 pm
Replies: 1
by pgopal » Wed Aug 04, 2010 5:23 am

1 Replies

86193 Views

Last post by graeme
Wed Aug 04, 2010 3:20 pm
NEB interrupts abnormally

Last post by leon_qian « Tue Aug 03, 2010 11:46 am
Replies: 2
by leon_qian » Mon Aug 02, 2010 3:11 am

2 Replies

107430 Views

Last post by leon_qian
Tue Aug 03, 2010 11:46 am
Can NEB be used to study the process of desorption?

Last post by graeme « Mon Aug 02, 2010 9:23 pm
Replies: 1
by leon_qian » Mon Aug 02, 2010 2:04 am

1 Replies

86284 Views

Last post by graeme
Mon Aug 02, 2010 9:23 pm
Problem with dimer calc of large organic molecule dissociati

Last post by laursens « Wed Jul 21, 2010 10:26 am
Replies: 2
by laursens » Wed Jun 23, 2010 9:09 am

2 Replies

10697 Views

Last post by laursens
Wed Jul 21, 2010 10:26 am
about DYNAMICAL_MATRIX calculation

Last post by graeme « Wed Jul 07, 2010 3:08 am
Replies: 3
by barryhyc » Wed Jun 30, 2010 2:19 am

3 Replies

86916 Views

Last post by graeme
Wed Jul 07, 2010 3:08 am
Lanczos question

Last post by barryhyc « Fri Jul 02, 2010 8:27 am
Replies: 6
by barryhyc » Sat Jun 26, 2010 8:41 am

6 Replies

125893 Views

Last post by barryhyc
Fri Jul 02, 2010 8:27 am
NEWMODECAR from a Dimer calculation

Last post by dwblay « Fri Jul 02, 2010 3:02 am
Replies: 5
by jianmin » Fri Apr 16, 2010 4:02 pm

5 Replies

148279 Views

Last post by dwblay
Fri Jul 02, 2010 3:02 am
About POSCAR format in NEB calculations

Last post by graeme « Tue Jun 29, 2010 3:38 am
Replies: 1
by cwandtj » Mon Jun 07, 2010 12:14 am

1 Replies

93141 Views

Last post by graeme
Tue Jun 29, 2010 3:38 am
anout lanczos

Last post by graeme « Tue Jun 29, 2010 3:25 am
Replies: 1
by hakuna » Thu Jun 10, 2010 4:34 am

1 Replies

42414 Views

Last post by graeme
Tue Jun 29, 2010 3:25 am
convergence with dimer calculations

Last post by graeme « Tue Jun 29, 2010 2:57 am
Replies: 4
by dwyuan » Thu Jun 24, 2010 12:53 am

4 Replies

92854 Views

Last post by graeme
Tue Jun 29, 2010 2:57 am
Convergence problem of Cl-NEB calculation

Last post by lanzi « Tue Jun 22, 2010 1:01 pm
Replies: 2
by lanzi » Mon Jun 21, 2010 9:35 am

2 Replies

7911 Views

Last post by lanzi
Tue Jun 22, 2010 1:01 pm
Initial and final structures in CI-NEB

Last post by bxu « Sun May 23, 2010 10:08 pm
Replies: 2
by bxu » Thu May 20, 2010 4:35 pm

2 Replies

7654 Views

Last post by bxu
Sun May 23, 2010 10:08 pm
Question about CI-NEB

Last post by graeme « Fri May 21, 2010 4:34 pm
Replies: 1
by scorpioVASP » Fri May 21, 2010 3:35 pm

1 Replies

6634 Views

Last post by graeme
Fri May 21, 2010 4:34 pm
CI-NEB calculation with net charge

Last post by leon_qian « Fri May 21, 2010 12:52 am
Replies: 2
by leon_qian » Thu May 20, 2010 6:26 am

2 Replies

109107 Views

Last post by leon_qian
Fri May 21, 2010 12:52 am
Dynmat Calculations in Parallel

Last post by dwblay « Thu May 13, 2010 5:49 am
Replies: 4
by dwblay » Wed May 12, 2010 6:27 pm

4 Replies

123845 Views

Last post by dwblay
Thu May 13, 2010 5:49 am
A question in CI-NEB runing

Last post by leon_qian « Thu May 13, 2010 4:23 am
Replies: 4
by leon_qian » Tue May 11, 2010 1:06 am

4 Replies

150989 Views

Last post by leon_qian
Thu May 13, 2010 4:23 am
about vibrational frequency

Last post by graeme « Wed May 12, 2010 4:48 am
Replies: 1
by candy » Tue May 11, 2010 12:55 am

1 Replies

11478 Views

Last post by graeme
Wed May 12, 2010 4:48 am
Question about calculated vibrational frequecies

Last post by jianmin « Thu Apr 29, 2010 9:48 pm
Replies: 3
by jianmin » Fri Mar 05, 2010 6:55 pm

3 Replies

112688 Views

Last post by jianmin
Thu Apr 29, 2010 9:48 pm
Criteria to estimate the convergence of force

Last post by 2008zdd « Fri Apr 16, 2010 1:31 am
Replies: 4
by 2008zdd » Thu Apr 15, 2010 2:07 am

4 Replies

150802 Views

Last post by 2008zdd
Fri Apr 16, 2010 1:31 am
Calculation of d-band center

Last post by jianmin « Thu Apr 08, 2010 10:09 pm
Replies: 2
by jianmin » Tue Apr 06, 2010 6:17 pm

2 Replies

116027 Views

Last post by jianmin
Thu Apr 08, 2010 10:09 pm
NEB

Last post by graeme « Thu Apr 08, 2010 3:53 pm
Replies: 6
by ccccc » Fri Mar 26, 2010 9:51 am

6 Replies

14242 Views

Last post by graeme
Thu Apr 08, 2010 3:53 pm
Activation barrier of vacavcy migration in Fcc-Zn

Last post by 2008zdd « Wed Mar 31, 2010 1:00 am
Replies: 4
by 2008zdd » Tue Mar 30, 2010 3:10 am

4 Replies

151919 Views

Last post by 2008zdd
Wed Mar 31, 2010 1:00 am
NEBCELL

Last post by graeme « Sat Mar 06, 2010 8:16 pm
Replies: 1
by giacsport » Sat Mar 06, 2010 10:05 am

1 Replies

6091 Views

Last post by graeme
Sat Mar 06, 2010 8:16 pm
Can a Dyn_Matr calculation be restarted?

Last post by jianmin « Mon Mar 01, 2010 9:21 pm
Replies: 4
by jianmin » Fri Feb 26, 2010 10:35 pm

4 Replies

134278 Views

Last post by jianmin
Mon Mar 01, 2010 9:21 pm
Question about dynamical matrix calculation

Last post by graeme « Mon Mar 01, 2010 3:48 am
Replies: 4
by jianmin » Tue Jan 26, 2010 3:01 pm

4 Replies

160592 Views

Last post by graeme
Mon Mar 01, 2010 3:48 am
Questions about EDIFF for DynMat calculation

Last post by graeme « Sun Feb 28, 2010 3:45 am
Replies: 3
by jianmin » Thu Feb 25, 2010 6:42 pm

3 Replies

121669 Views

Last post by graeme
Sun Feb 28, 2010 3:45 am
Can a DynMat calculation for an isolated molecule be done?

Last post by jianmin « Tue Feb 09, 2010 10:59 pm
Replies: 2
by jianmin » Sat Feb 06, 2010 8:48 pm

2 Replies

82729 Views

Last post by jianmin
Tue Feb 09, 2010 10:59 pm
Question about NEB

Last post by leon_qian « Tue Feb 09, 2010 2:17 pm
Replies: 2
by leon_qian » Mon Feb 08, 2010 10:39 am

2 Replies

99180 Views

Last post by leon_qian
Tue Feb 09, 2010 2:17 pm
Questions about dosanalyze.pl

Last post by jianmin « Mon Feb 08, 2010 6:11 pm
Replies: 4
by jianmin » Wed Feb 03, 2010 10:42 pm

4 Replies

230501 Views

Last post by jianmin
Mon Feb 08, 2010 6:11 pm
NEB under electric field

Last post by graeme « Thu Feb 04, 2010 3:57 am
Replies: 1
by whdxsn » Thu Feb 04, 2010 3:30 am

1 Replies

103571 Views

Last post by graeme
Thu Feb 04, 2010 3:57 am
Reaction coordinate

Last post by graeme « Thu Feb 04, 2010 3:56 am
Replies: 3
by pgopal » Wed Feb 03, 2010 11:07 pm

3 Replies

130973 Views

Last post by graeme
Thu Feb 04, 2010 3:56 am
Best way to add more images? + Question about optimizers

Last post by forsdan « Sun Jan 31, 2010 7:52 pm
Replies: 2
by forsdan » Sat Jan 30, 2010 5:44 pm

2 Replies

166814 Views

Last post by forsdan
Sun Jan 31, 2010 7:52 pm
What is wrong with my NEB calculation?

Last post by pgopal « Fri Jan 29, 2010 4:24 am
Replies: 4
by andyfan » Thu Jan 28, 2010 7:29 am

4 Replies

191733 Views

Last post by pgopal
Fri Jan 29, 2010 4:24 am
Questions about the DISPLACECAR file

Last post by jianmin « Mon Jan 25, 2010 10:55 pm
Replies: 2
by jianmin » Mon Jan 25, 2010 7:17 pm

2 Replies

93945 Views

Last post by jianmin
Mon Jan 25, 2010 10:55 pm
Error in the discription of DYNAMICAL MATRIX?

Last post by jianmin « Mon Jan 25, 2010 10:21 pm
Replies: 2
by jianmin » Mon Jan 25, 2010 6:39 pm

2 Replies

94221 Views

Last post by jianmin
Mon Jan 25, 2010 10:21 pm
plotting/visualizing the cube charge densitiy file

Last post by graeme « Sun Jan 24, 2010 3:35 pm
Replies: 1
by Fendy » Sun Jan 24, 2010 2:09 pm

1 Replies

9000 Views

Last post by graeme
Sun Jan 24, 2010 3:35 pm
Question about neb2dim.pl

Last post by jianmin « Sat Jan 23, 2010 8:01 pm
Replies: 2
by jianmin » Thu Jan 21, 2010 3:54 pm

2 Replies

80298 Views

Last post by jianmin
Sat Jan 23, 2010 8:01 pm
Simple question on installation of vtstscripts (export path)

Last post by Fendy « Sat Jan 23, 2010 6:37 am
Replies: 2
by Fendy » Fri Jan 22, 2010 4:03 am

2 Replies

11067 Views

Last post by Fendy
Sat Jan 23, 2010 6:37 am
desorption from 110 rutile MgH2

Last post by graeme « Sat Jan 23, 2010 5:35 am
Replies: 1
by neb_user » Wed Jan 20, 2010 12:32 am

1 Replies

45417 Views

Last post by graeme
Sat Jan 23, 2010 5:35 am
Does it make sense to set SPRING= -4 or -3 ?

Last post by graeme « Sat Jan 23, 2010 5:30 am
Replies: 1
by ross » Wed Dec 30, 2009 12:55 am

1 Replies

104977 Views

Last post by graeme
Sat Jan 23, 2010 5:30 am
about Dimer calculations

Last post by graeme « Sat Jan 23, 2010 5:28 am
Replies: 1
by dwyuan2010 » Tue Jan 19, 2010 2:42 pm

1 Replies

5819 Views

Last post by graeme
Sat Jan 23, 2010 5:28 am
Question about DOSxx files

Last post by jianmin « Fri Jan 22, 2010 2:40 am
Replies: 2
by jianmin » Thu Jan 21, 2010 8:43 pm

2 Replies

83110 Views

Last post by jianmin
Fri Jan 22, 2010 2:40 am
A rookie question about split_dos

Last post by jianmin « Wed Jan 20, 2010 3:29 pm
Replies: 2
by jianmin » Tue Jan 19, 2010 10:37 pm

2 Replies

87764 Views

Last post by jianmin
Wed Jan 20, 2010 3:29 pm
About the dosanalyze.pl

Last post by jianmin « Fri Jan 15, 2010 3:52 pm
Replies: 5
by andyfan » Wed Dec 09, 2009 7:02 am

5 Replies

187439 Views

Last post by jianmin
Fri Jan 15, 2010 3:52 pm
Problem on CONTCAR to xyz file

Last post by jianmin « Fri Jan 15, 2010 3:25 pm
Replies: 2
by jianmin » Fri Jan 15, 2010 3:20 am

2 Replies

103288 Views

Last post by jianmin
Fri Jan 15, 2010 3:25 pm
Follow-up NEB questions: Job convergence and optimization

Last post by whdxsn « Thu Dec 17, 2009 9:06 pm
Replies: 2
by whdxsn » Thu Dec 10, 2009 4:45 am

2 Replies

169467 Views

Last post by whdxsn
Thu Dec 17, 2009 9:06 pm
NEB calculates the activation energy or energy barrier?

Last post by dhkim1005 « Thu Dec 10, 2009 10:13 am
Replies: 2
by dhkim1005 » Wed Dec 09, 2009 12:56 am

2 Replies

12009 Views

Last post by dhkim1005
Thu Dec 10, 2009 10:13 am
Questions realted to NEB images and restart NEB calcualtion

Last post by graeme « Sat Dec 05, 2009 8:58 pm
Replies: 2
by whdxsn » Sat Dec 05, 2009 4:38 pm

2 Replies

210298 Views

Last post by graeme
Sat Dec 05, 2009 8:58 pm
problem related to the setup of images from nebmake.pl

Last post by dano « Sat Dec 05, 2009 6:42 pm
Replies: 3
by whdxsn » Fri Dec 04, 2009 3:43 am

3 Replies

235595 Views

Last post by dano
Sat Dec 05, 2009 6:42 pm

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