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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

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

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Dimer run...good to 0.03 eV/A, but drifted away

Last post by madmax « Wed Jul 13, 2022 12:46 pm
Replies: 3
by kai » Sat Aug 28, 2021 5:13 pm

3 Replies

61983 Views

Last post by madmax
Wed Jul 13, 2022 12:46 pm
NEB Convergence problem

Last post by graeme « Mon Jun 27, 2022 3:21 pm
Replies: 1
by fmolajaf » Sat Jun 25, 2022 2:33 pm

1 Replies

8336 Views

Last post by graeme
Mon Jun 27, 2022 3:21 pm
NEB Energy linearly extrapolates between initial and final

Last post by graeme « Sat Jun 04, 2022 6:51 pm
Replies: 3
by Madeline_928 » Tue May 31, 2022 10:04 pm

3 Replies

9160 Views

Last post by graeme
Sat Jun 04, 2022 6:51 pm
Calculating entropy and ZPE before and after adsorption

Last post by zeesham_66 « Sat Jun 04, 2022 1:58 pm
Replies: 4
by lexa » Mon Jul 24, 2017 6:14 am

4 Replies

72355 Views

Last post by zeesham_66
Sat Jun 04, 2022 1:58 pm
Neb under external stress

Last post by solarmoon « Sat Jun 04, 2022 1:36 pm
Replies: 2
by solarmoon » Tue May 24, 2022 1:06 pm

2 Replies

8165 Views

Last post by solarmoon
Sat Jun 04, 2022 1:36 pm
Visualization of force in NEB calculations in vasp

Last post by michelariza « Mon May 23, 2022 8:36 pm
Replies: 4
by michelariza » Mon Mar 28, 2022 2:05 pm

4 Replies

9087 Views

Last post by michelariza
Mon May 23, 2022 8:36 pm
DynMat calculation DISPLACECAR

Last post by graeme « Wed May 18, 2022 12:03 pm
Replies: 3
by as2123 » Tue May 17, 2022 9:51 am

3 Replies

8398 Views

Last post by graeme
Wed May 18, 2022 12:03 pm
NEB converge problem

Last post by graeme « Tue May 03, 2022 2:57 am
Replies: 1
by gitosr » Tue Apr 26, 2022 11:32 pm

1 Replies

40165 Views

Last post by graeme
Tue May 03, 2022 2:57 am
CINEB vasp convergence

Last post by graeme « Sat Apr 23, 2022 8:36 pm
Replies: 1
by Y.Hao » Sat Apr 23, 2022 1:24 am

1 Replies

16064 Views

Last post by graeme
Sat Apr 23, 2022 8:36 pm
Gibbs free energy modification after finishing NEB?

Last post by Alford « Sat Apr 23, 2022 6:27 pm

by Alford » Sat Apr 23, 2022 6:27 pm

0 Replies

75470 Views

Last post by Alford
Sat Apr 23, 2022 6:27 pm
Interpolating POSCAR files for images in VASP 6.1.2

Last post by miglani « Wed Apr 13, 2022 2:28 am

by miglani » Wed Apr 13, 2022 2:28 am

0 Replies

74391 Views

Last post by miglani
Wed Apr 13, 2022 2:28 am
How to use "neb2dim.pl"

Last post by yamaks « Wed Mar 30, 2022 10:37 am
Replies: 4
by yamaks » Thu Mar 24, 2022 5:12 am

4 Replies

8990 Views

Last post by yamaks
Wed Mar 30, 2022 10:37 am
How to create input files for TS search

Last post by mostafa7_14 « Mon Mar 28, 2022 6:26 am

by mostafa7_14 » Mon Mar 28, 2022 6:26 am

0 Replies

80975 Views

Last post by mostafa7_14
Mon Mar 28, 2022 6:26 am
VTSTCODE for VASP 6.3.0

Last post by graeme « Tue Mar 15, 2022 4:27 am
Replies: 3
by Huan Wang » Sun Mar 13, 2022 10:26 am

3 Replies

9178 Views

Last post by graeme
Tue Mar 15, 2022 4:27 am
NEB calculation of hydride shift step not converging

Last post by spbatchu « Mon Mar 14, 2022 8:14 pm

by spbatchu » Mon Mar 14, 2022 8:14 pm

0 Replies

74065 Views

Last post by spbatchu
Mon Mar 14, 2022 8:14 pm
POSCAR.IS for NEB

Last post by graeme « Fri Mar 11, 2022 8:40 pm
Replies: 3
by ndsram » Tue Mar 08, 2022 6:10 pm

3 Replies

26802 Views

Last post by graeme
Fri Mar 11, 2022 8:40 pm
VTST tools (vtst-code180) with VASP 6.2.1

Last post by graeme « Fri Feb 25, 2022 4:55 pm
Replies: 8
by uthpalah » Wed May 19, 2021 3:04 am

8 Replies

21970 Views

Last post by graeme
Fri Feb 25, 2022 4:55 pm
NEB calculation for symmetrically equivalent sites

Last post by graeme « Fri Feb 18, 2022 12:07 am
Replies: 1
by anirudhnk » Thu Feb 17, 2022 8:39 pm

1 Replies

38871 Views

Last post by graeme
Fri Feb 18, 2022 12:07 am
Forces cannot converge in NEB calculations

Last post by Bhubnesh Lama « Fri Feb 18, 2022 12:04 am
Replies: 10
by minminmin » Sat Nov 20, 2021 6:56 am

10 Replies

125426 Views

Last post by Bhubnesh Lama
Fri Feb 18, 2022 12:04 am
Split_dos.py error

Last post by ak123 « Thu Feb 17, 2022 9:03 am

by ak123 » Thu Feb 17, 2022 9:03 am

0 Replies

73846 Views

Last post by ak123
Thu Feb 17, 2022 9:03 am
Convergence issue with NEB

Last post by anirudhnk « Fri Feb 04, 2022 6:44 pm
Replies: 7
by anirudhnk » Thu Jan 13, 2022 7:29 pm

7 Replies

93125 Views

Last post by anirudhnk
Fri Feb 04, 2022 6:44 pm
NEB Calculation for MXene

Last post by graeme « Sat Jan 22, 2022 11:25 pm
Replies: 9
by ndsram » Tue Nov 30, 2021 6:00 pm

9 Replies

54949 Views

Last post by graeme
Sat Jan 22, 2022 11:25 pm
TST tools with vasp 6.2.1

Last post by Neutrino « Mon Jan 17, 2022 12:43 am
Replies: 2
by Neutrino » Tue Jan 11, 2022 12:41 pm

2 Replies

65674 Views

Last post by Neutrino
Mon Jan 17, 2022 12:43 am
How to determine the right K points for the band structure of a slab?

Last post by Alford « Sun Dec 19, 2021 6:01 pm

by Alford » Sun Dec 19, 2021 6:01 pm

0 Replies

77472 Views

Last post by Alford
Sun Dec 19, 2021 6:01 pm
Are CHARGE=2 and INIWAV=1 contradictory in the VASP setting?

Last post by Alford « Sat Dec 11, 2021 4:41 am

by Alford » Sat Dec 11, 2021 4:41 am

0 Replies

77213 Views

Last post by Alford
Sat Dec 11, 2021 4:41 am
after CINEB run,the dimmer calculation cannot converge

Last post by hsy « Fri Dec 10, 2021 3:36 am
Replies: 4
by hsy » Wed Dec 08, 2021 3:03 pm

4 Replies

9854 Views

Last post by hsy
Fri Dec 10, 2021 3:36 am
Install VTST with vasp gpu

Last post by 100souci « Wed Nov 24, 2021 11:54 am
Replies: 2
by 100souci » Tue Nov 23, 2021 12:57 pm

2 Replies

7761 Views

Last post by 100souci
Wed Nov 24, 2021 11:54 am
CI-NEB convergence

Last post by graeme « Wed Nov 17, 2021 4:12 pm
Replies: 4
by IUE_DH » Thu Nov 11, 2021 9:49 am

4 Replies

9539 Views

Last post by graeme
Wed Nov 17, 2021 4:12 pm
Band gap script for Hybrid functional

Last post by ibrahim « Fri Nov 12, 2021 5:06 am
Replies: 3
by santhanamoorthi » Fri May 25, 2018 3:37 am

3 Replies

133238 Views

Last post by ibrahim
Fri Nov 12, 2021 5:06 am
NEB calculation with strage Relative energy

Last post by graeme « Tue Oct 26, 2021 2:57 pm
Replies: 6
by juganta » Sat Oct 23, 2021 5:17 am

6 Replies

117489 Views

Last post by graeme
Tue Oct 26, 2021 2:57 pm
Can the NEB method be used for a non-elementary reaction?

Last post by mbrumovsky « Thu Oct 21, 2021 5:11 pm
Replies: 4
by mbrumovsky » Thu Oct 21, 2021 3:08 pm

4 Replies

9172 Views

Last post by mbrumovsky
Thu Oct 21, 2021 5:11 pm
Question related to TS_Extract.sh and DIMCAR

Last post by graeme « Tue Oct 05, 2021 4:45 pm
Replies: 1
by spbatchu » Mon Oct 04, 2021 1:42 pm

1 Replies

8319 Views

Last post by graeme
Tue Oct 05, 2021 4:45 pm
NEB calculation

Last post by rachita_panigrahi « Fri Oct 01, 2021 5:27 am
Replies: 10
by Reetu » Mon Aug 16, 2021 10:12 am

10 Replies

139434 Views

Last post by rachita_panigrahi
Fri Oct 01, 2021 5:27 am
Ion Diffusion through 2D material convergence issues

Last post by graeme « Thu Sep 23, 2021 8:11 pm
Replies: 3
by brobinson10296 » Wed Sep 22, 2021 7:30 pm

3 Replies

9053 Views

Last post by graeme
Thu Sep 23, 2021 8:11 pm
the parameter setting of SSNEB

Last post by YangHuang « Tue Sep 21, 2021 9:21 am
Replies: 2
by YangHuang » Thu Sep 16, 2021 9:36 am

2 Replies

9426 Views

Last post by YangHuang
Tue Sep 21, 2021 9:21 am
The convergency criterion of dimer

Last post by graeme « Mon Sep 20, 2021 1:24 am
Replies: 1
by lgxyz » Mon Dec 13, 2010 7:17 am

1 Replies

57104 Views

Last post by graeme
Mon Sep 20, 2021 1:24 am
NEBs converging slowly

Last post by spbatchu « Sun Sep 12, 2021 12:19 am
Replies: 10
by spbatchu » Tue Sep 07, 2021 3:41 pm

10 Replies

17252 Views

Last post by spbatchu
Sun Sep 12, 2021 12:19 am
Solution of rate equation

Last post by jaganmsp « Fri Sep 10, 2021 8:34 pm
Replies: 6
by yudeng » Thu Jun 24, 2021 2:26 am

6 Replies

18252 Views

Last post by jaganmsp
Fri Sep 10, 2021 8:34 pm
Two imaginary frequencies in the TS obtained from dimer

Last post by graeme « Tue Sep 07, 2021 3:14 pm
Replies: 13
by spbatchu » Sat Aug 14, 2021 8:54 pm

13 Replies

21978 Views

Last post by graeme
Tue Sep 07, 2021 3:14 pm
How to converge CI-NEB calculations faster?

Last post by nrathnayake « Mon Sep 06, 2021 11:54 pm
Replies: 4
by nrathnayake » Mon Aug 30, 2021 12:45 am

4 Replies

9160 Views

Last post by nrathnayake
Mon Sep 06, 2021 11:54 pm
NEB forces units in OUTCAR

Last post by emguilla « Wed Sep 01, 2021 10:23 am
Replies: 10
by emguilla » Mon Aug 30, 2021 10:58 am

10 Replies

48282 Views

Last post by emguilla
Wed Sep 01, 2021 10:23 am
NEB calculation with gpu

Last post by graeme « Tue Aug 31, 2021 2:14 pm
Replies: 3
by Mukesh » Mon Aug 30, 2021 12:20 pm

3 Replies

32956 Views

Last post by graeme
Tue Aug 31, 2021 2:14 pm
Question around CI-NEBs and the saddle point

Last post by graeme « Mon Aug 23, 2021 7:37 pm
Replies: 1
by BuddyMacaulay » Mon Aug 23, 2021 7:13 pm

1 Replies

5904 Views

Last post by graeme
Mon Aug 23, 2021 7:37 pm
Usage of CI-NEB with IOPT=3

Last post by spbatchu « Fri Aug 20, 2021 3:36 am
Replies: 2
by spbatchu » Tue Aug 17, 2021 10:58 pm

2 Replies

7747 Views

Last post by spbatchu
Fri Aug 20, 2021 3:36 am
Convergence and rotational steps after CENTCAR is written

Last post by graeme « Wed Aug 11, 2021 10:44 pm
Replies: 7
by sebagg » Mon Aug 09, 2021 10:33 pm

7 Replies

12764 Views

Last post by graeme
Wed Aug 11, 2021 10:44 pm
ionic minimization with force based optimizers

Last post by tg459335 « Tue Jul 27, 2021 4:16 pm
Replies: 2
by tg459335 » Tue Jul 27, 2021 12:26 pm

2 Replies

28668 Views

Last post by tg459335
Tue Jul 27, 2021 4:16 pm
Identifying vib modes that contribute to entropy

Last post by kra268 « Fri Jul 16, 2021 5:14 pm
Replies: 3
by kra268 » Mon Jul 12, 2021 8:43 pm

3 Replies

78241 Views

Last post by kra268
Fri Jul 16, 2021 5:14 pm
Not being able to compile vtst tools with vaspcode

Last post by KalpajyotiDihingia « Fri Jul 16, 2021 5:42 am
Replies: 6
by KalpajyotiDihingia » Mon May 24, 2021 10:36 am

6 Replies

16459 Views

Last post by KalpajyotiDihingia
Fri Jul 16, 2021 5:42 am
How to find material's bonding strength by Bader charge analysis?

Last post by graeme « Thu Jul 15, 2021 8:21 pm
Replies: 1
by Bryan5 » Thu Jul 15, 2021 5:50 pm

1 Replies

9981 Views

Last post by graeme
Thu Jul 15, 2021 8:21 pm
The influence of images used for CINEB

Last post by YZW825651869 « Thu Jul 15, 2021 5:25 am
Replies: 2
by YZW825651869 » Mon Jul 12, 2021 3:58 am

2 Replies

10944 Views

Last post by YZW825651869
Thu Jul 15, 2021 5:25 am

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