Using VASP

Moderators: Global Moderator, Moderator

New Topic

5324 topics

Page 104 of 267
- Jump to page:
Previous
1
…
102
103
104
105
106
…
267
Next

Topics

Replies

Views

Last post

Penalty energy for constrained magnetism calculations

Last post by sophie_weber « Mon Nov 14, 2022 9:22 am
Replies: 2
by sophie_weber » Tue Nov 08, 2022 11:17 am

2 Replies

2103 Views

Last post by sophie_weber
Mon Nov 14, 2022 9:22 am
Md simulation with SOC

Last post by alok_shukla1 « Sat Nov 12, 2022 10:02 am
Replies: 4
by alok_shukla1 » Tue Oct 25, 2022 5:20 pm

4 Replies

2951 Views

Last post by alok_shukla1
Sat Nov 12, 2022 10:02 am
VASP ISMEAR=0 formulism

Last post by jonathan_lahnsteiner2 « Thu Nov 10, 2022 11:37 am
Replies: 3
by hong_tang1 » Fri Oct 28, 2022 5:07 pm

3 Replies

2348 Views

Last post by jonathan_lahnsteiner2
Thu Nov 10, 2022 11:37 am
Self-consistency for QPGW or GWR

Last post by henrique_miranda « Wed Nov 09, 2022 8:11 am
Replies: 1
by maituoy » Mon Nov 07, 2022 6:59 pm

1 Replies

1683 Views

Last post by henrique_miranda
Wed Nov 09, 2022 8:11 am
How to give initial velcoity in MD calculation

Last post by alok_shukla1 « Wed Nov 09, 2022 1:54 am
Replies: 6
by alok_shukla1 » Mon Oct 03, 2022 10:59 am

6 Replies

4003 Views

Last post by alok_shukla1
Wed Nov 09, 2022 1:54 am
ML_REG format

Last post by ferenc_karsai « Mon Nov 07, 2022 10:34 am
Replies: 5
by duccoi » Fri Oct 21, 2022 7:21 am

5 Replies

3173 Views

Last post by ferenc_karsai
Mon Nov 07, 2022 10:34 am
LAPACK: Routine ZPOTRF failed! 1 1 1

Last post by jonathan_lahnsteiner2 « Mon Nov 07, 2022 8:58 am
Replies: 3
by maria_dresser » Wed Nov 02, 2022 1:43 pm

3 Replies

4649 Views

Last post by jonathan_lahnsteiner2
Mon Nov 07, 2022 8:58 am
Converse approach for the calculation of magnetic moments

Last post by jonathan_lahnsteiner2 « Thu Nov 03, 2022 11:15 am
Replies: 3
by leonardo » Fri Oct 28, 2022 2:22 pm

3 Replies

2290 Views

Last post by jonathan_lahnsteiner2
Thu Nov 03, 2022 11:15 am
Machine learning only performs two learning steps for Ag bulk

Last post by jonathan_lahnsteiner2 « Wed Nov 02, 2022 11:11 am
Replies: 1
by ritu_tomar » Wed Nov 02, 2022 10:20 am

1 Replies

1709 Views

Last post by jonathan_lahnsteiner2
Wed Nov 02, 2022 11:11 am
Is there any possibility to use py4vasp in windows?

Last post by jonathan_lahnsteiner2 « Wed Nov 02, 2022 8:42 am
Replies: 1
by manoj_wijesingha » Tue Nov 01, 2022 3:56 am

1 Replies

1587 Views

Last post by jonathan_lahnsteiner2
Wed Nov 02, 2022 8:42 am
How can I extract data from the output files of VASP-6.3 (vasprun.xml)?

Last post by jonathan_lahnsteiner2 « Wed Nov 02, 2022 8:38 am
Replies: 1
by manoj_wijesingha » Tue Nov 01, 2022 3:52 am

1 Replies

2440 Views

Last post by jonathan_lahnsteiner2
Wed Nov 02, 2022 8:38 am
Issue with energy differences in charged unit cell

Last post by jonathan_lahnsteiner2 « Wed Nov 02, 2022 8:32 am
Replies: 1
by alexandra_mcisaac » Mon Oct 31, 2022 12:36 am

1 Replies

1706 Views

Last post by jonathan_lahnsteiner2
Wed Nov 02, 2022 8:32 am
constr_cell_relax.F - variable cell constrained relax

Last post by yasuhide_mochizuki1 « Tue Nov 01, 2022 6:55 am
Replies: 2
by fiori » Fri Jan 29, 2016 5:44 pm

2 Replies

5174 Views

Last post by yasuhide_mochizuki1
Tue Nov 01, 2022 6:55 am
HSE06 and B3LYP calculations

Last post by fabien_tran1 « Sat Oct 29, 2022 10:19 am
Replies: 3
by armando_derezende » Fri Oct 28, 2022 6:31 pm

3 Replies

2573 Views

Last post by fabien_tran1
Sat Oct 29, 2022 10:19 am
Visualization of spin dynamincs

Last post by jonathan_lahnsteiner2 « Fri Oct 28, 2022 7:49 am
Replies: 1
by scanmat_centre » Thu Oct 27, 2022 11:55 am

1 Replies

1830 Views

Last post by jonathan_lahnsteiner2
Fri Oct 28, 2022 7:49 am
XAS for ZnO

Last post by martin.schlipf « Fri Oct 28, 2022 7:35 am
Replies: 6
by asiyeh_shokri2 » Thu Oct 06, 2022 7:46 am

6 Replies

4890 Views

Last post by martin.schlipf
Fri Oct 28, 2022 7:35 am
whether to keep PSTRESS tag in INCAR after relaxation

Last post by jonathan_lahnsteiner2 « Fri Oct 28, 2022 6:47 am
Replies: 1
by alpinnovianus » Fri Oct 28, 2022 6:18 am

1 Replies

1678 Views

Last post by jonathan_lahnsteiner2
Fri Oct 28, 2022 6:47 am
How can I calculate the Bandstructure and Bandgap by using HSE06 in pymatgen vasp input sets?

Last post by jonathan_lahnsteiner2 « Fri Oct 28, 2022 5:37 am
Replies: 1
by tanvir008 » Tue Oct 25, 2022 10:43 pm

1 Replies

2379 Views

Last post by jonathan_lahnsteiner2
Fri Oct 28, 2022 5:37 am
ISYM=-1 and using IBZKPT and WAVECAR in spin-orbit coupling calculations to save costs.

Last post by fabien_tran1 « Tue Oct 25, 2022 12:16 pm
Replies: 5
by alpinnovianus » Sun Oct 23, 2022 12:19 am

5 Replies

3284 Views

Last post by fabien_tran1
Tue Oct 25, 2022 12:16 pm
VASP6.3 fails for ncl executable (segmentation fault/error from radial.f90)

Last post by fabien_tran1 « Mon Oct 24, 2022 1:02 pm
Replies: 4
by sophie_weber » Mon Oct 17, 2022 12:17 pm

4 Replies

2376 Views

Last post by fabien_tran1
Mon Oct 24, 2022 1:02 pm

New Topic

5324 topics

Page 104 of 267
- Jump to page:
Previous
1
…
102
103
104
105
106
…
267
Next

Return to Board Index

Forum permissions

You cannot post new topics in this forum
You cannot reply to topics in this forum
You cannot edit your posts in this forum
You cannot delete your posts in this forum
You cannot post attachments in this forum