Using VASP

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Include DDEC6 analysis in AIMD

Last post by henrique_miranda « Tue Nov 15, 2022 9:02 am
Replies: 1
by daniel_trzewik » Mon Nov 14, 2022 2:32 pm

1 Replies

3080 Views

Last post by henrique_miranda
Tue Nov 15, 2022 9:02 am
MLFF training stuck after first ionic step

Last post by ferenc_karsai « Tue Nov 15, 2022 8:21 am
Replies: 4
by reach2sayan » Fri Oct 21, 2022 3:26 pm

4 Replies

4481 Views

Last post by ferenc_karsai
Tue Nov 15, 2022 8:21 am
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

3719 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

4998 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

4171 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

3042 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

7016 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

5297 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

7663 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

3993 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

3086 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

2836 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

4249 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

2973 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

6679 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

4551 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

3176 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

7449 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

3068 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

4161 Views

Last post by jonathan_lahnsteiner2
Fri Oct 28, 2022 5:37 am

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