Using VASP

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Metadynamics Simulation: How to define collective variables

Last post by fabien_tran1 « Mon Jul 11, 2022 8:22 am
Replies: 8
by psriv » Mon Feb 22, 2016 2:07 pm

8 Replies

13373 Views

Last post by fabien_tran1
Mon Jul 11, 2022 8:22 am
Error: SHAKE algorithm did not converge!

Last post by duccoi « Mon Jul 11, 2022 8:14 am
Replies: 6
by duccoi » Sun Jul 10, 2022 8:44 am

6 Replies

4377 Views

Last post by duccoi
Mon Jul 11, 2022 8:14 am
GW+U and HSE+U

Last post by yuanchang_li « Fri Jul 08, 2022 6:25 am
Replies: 18
by yuanchang_li » Mon Jun 27, 2022 11:15 am
1

2
18 Replies

11620 Views

Last post by yuanchang_li
Fri Jul 08, 2022 6:25 am
Molecular dynamics using VASP

Last post by ferenc_karsai « Fri Jul 08, 2022 5:49 am
Replies: 5
by valln59 » Fri Apr 01, 2022 12:58 pm

5 Replies

7598 Views

Last post by ferenc_karsai
Fri Jul 08, 2022 5:49 am
MLFF for bulk liquids

Last post by ferenc_karsai « Thu Jul 07, 2022 12:23 pm
Replies: 15
by suojiang_zhang1 » Fri May 20, 2022 6:44 am
1

2
15 Replies

11982 Views

Last post by ferenc_karsai
Thu Jul 07, 2022 12:23 pm
VASP- GPU fails to converge

Last post by scanmat_centre « Wed Jul 06, 2022 8:13 am
Replies: 9
by scanmat_centre » Thu Jun 16, 2022 5:25 am

9 Replies

5981 Views

Last post by scanmat_centre
Wed Jul 06, 2022 8:13 am
How to calculate dielectric function in microwave (GhZ) range

Last post by askhetan « Tue Jul 05, 2022 2:48 pm
Replies: 4
by askhetan » Thu Jun 16, 2022 8:44 am

4 Replies

4188 Views

Last post by askhetan
Tue Jul 05, 2022 2:48 pm
spin of hydrogen atom nuclei (ortho or para)

Last post by fabien_tran1 « Mon Jul 04, 2022 8:56 pm
Replies: 1
by sahar_jafari » Mon Jul 04, 2022 8:28 pm

1 Replies

1871 Views

Last post by fabien_tran1
Mon Jul 04, 2022 8:56 pm
About NVT, I got an error.

Last post by fabien_tran1 « Mon Jul 04, 2022 1:55 pm
Replies: 6
by guangsheng_liu1 » Sun Jun 26, 2022 6:19 am

6 Replies

4367 Views

Last post by fabien_tran1
Mon Jul 04, 2022 1:55 pm
Output file distribution

Last post by fabien_tran1 « Mon Jul 04, 2022 12:57 pm
Replies: 1
by nicholas_dimakis1 » Wed Jun 29, 2022 7:27 pm

1 Replies

2056 Views

Last post by fabien_tran1
Mon Jul 04, 2022 12:57 pm
Charged system IO3-

Last post by armando_derezende « Thu Jun 30, 2022 10:00 pm
Replies: 2
by armando_derezende » Wed Jun 29, 2022 10:18 pm

2 Replies

2727 Views

Last post by armando_derezende
Thu Jun 30, 2022 10:00 pm
SCF calculation not converge with VASP 6.3.0

Last post by fabien_tran1 « Thu Jun 30, 2022 9:03 am
Replies: 3
by suojiang_zhang1 » Thu Jun 30, 2022 6:26 am

3 Replies

4816 Views

Last post by fabien_tran1
Thu Jun 30, 2022 9:03 am
LRF_COMMUTATOR error in GGA (not HSE) OPTICS calculations

Last post by fabien_tran1 « Wed Jun 29, 2022 9:05 am
Replies: 3
by dhfphysics » Tue Nov 02, 2010 6:48 am

3 Replies

5604 Views

Last post by fabien_tran1
Wed Jun 29, 2022 9:05 am
"Choosing" between degenerate lower-symmetry relaxed structures

Last post by tsmidt « Tue Jun 28, 2022 6:44 pm
Replies: 4
by tsmidt » Mon May 16, 2022 4:03 pm

4 Replies

3719 Views

Last post by tsmidt
Tue Jun 28, 2022 6:44 pm
Convergence problems with dipole correction

Last post by serenity_3 « Mon Jun 27, 2022 6:52 pm
Replies: 6
by serenity_3 » Tue Jun 21, 2022 6:29 pm

6 Replies

5219 Views

Last post by serenity_3
Mon Jun 27, 2022 6:52 pm
Small BSE calculated dielectric maxima

Last post by alexey.tal « Mon Jun 27, 2022 2:58 pm
Replies: 1
by nicholas_dimakis1 » Sat Jun 25, 2022 5:59 pm

1 Replies

2039 Views

Last post by alexey.tal
Mon Jun 27, 2022 2:58 pm
NEB calculation IBRION=3 vs individual calculation with IBRION=2

Last post by fabien_tran1 « Mon Jun 27, 2022 7:53 am
Replies: 5
by gu301purdue » Fri Jun 24, 2022 2:10 pm

5 Replies

4058 Views

Last post by fabien_tran1
Mon Jun 27, 2022 7:53 am
Center of Mass Drift and Vasp hanging

Last post by paulfons « Mon Jun 27, 2022 7:08 am
Replies: 2
by paulfons » Fri Jun 24, 2022 7:38 am

2 Replies

3366 Views

Last post by paulfons
Mon Jun 27, 2022 7:08 am
Error reading item IMAGES from file INCAR

Last post by alex « Mon Jun 27, 2022 7:06 am
Replies: 11
by gu301purdue » Sun Jun 12, 2022 1:15 am

11 Replies

17148 Views

Last post by alex
Mon Jun 27, 2022 7:06 am
When using VASP with multiple nodes, User time and System time are too long

Last post by fabien_tran1 « Fri Jun 24, 2022 4:05 pm
Replies: 1
by Jike.Wang » Fri Jun 24, 2022 2:12 pm

1 Replies

2940 Views

Last post by fabien_tran1
Fri Jun 24, 2022 4:05 pm

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