Using VASP

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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

1921 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

5397 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

2848 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

2064 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

5336 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

1902 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

2698 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

3728 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

2696 Views

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

Last post by karthik_hj « Sat Oct 22, 2022 9:34 am
Replies: 4
by karthik_hj » Fri Oct 14, 2022 9:37 am

4 Replies

2879 Views

Last post by karthik_hj
Sat Oct 22, 2022 9:34 am
Problem using the newly introduced KPOINTS_ OPT file.

Last post by bikash.patra « Wed Oct 19, 2022 3:37 pm
Replies: 10
by bikash.patra » Tue Oct 11, 2022 6:43 pm

10 Replies

7553 Views

Last post by bikash.patra
Wed Oct 19, 2022 3:37 pm
LDOS

Last post by fabien_tran1 « Wed Oct 19, 2022 2:59 pm
Replies: 1
by sarga_pk » Wed Oct 19, 2022 2:33 pm

1 Replies

1567 Views

Last post by fabien_tran1
Wed Oct 19, 2022 2:59 pm
Should we choose: Free energy TOTEN, energy without entropy or energy(sigma->0)?

Last post by fabien_tran1 « Wed Oct 19, 2022 1:01 pm
Replies: 5
by dyc_2008 » Mon May 14, 2012 10:34 am

5 Replies

7487 Views

Last post by fabien_tran1
Wed Oct 19, 2022 1:01 pm
Electric field calculations VASP

Last post by karthik_hj « Wed Oct 19, 2022 11:18 am
Replies: 2
by karthik_hj » Wed Oct 19, 2022 7:12 am

2 Replies

2169 Views

Last post by karthik_hj
Wed Oct 19, 2022 11:18 am
How to define S in ICONST

Last post by kai_oshiro « Wed Oct 19, 2022 7:34 am
Replies: 2
by kai_oshiro » Tue Oct 18, 2022 5:59 am

2 Replies

2137 Views

Last post by kai_oshiro
Wed Oct 19, 2022 7:34 am
KPOINTS inconsistency in tetragonal body-centered lattice

Last post by gus.hart « Tue Oct 18, 2022 7:04 pm
Replies: 1
by ralf_tonner1 » Tue Oct 12, 2021 6:11 pm

1 Replies

4387 Views

Last post by gus.hart
Tue Oct 18, 2022 7:04 pm
How to set MAXMEM for GW calculations?

Last post by merzuk.kaltak « Mon Oct 17, 2022 12:46 pm
Replies: 2
by pnikacevic » Tue Oct 11, 2022 10:28 am

2 Replies

2345 Views

Last post by merzuk.kaltak
Mon Oct 17, 2022 12:46 pm
Electric field calculation

Last post by fabien_tran1 « Mon Oct 17, 2022 12:34 pm
Replies: 9
by ornis » Mon Mar 13, 2017 11:21 am

9 Replies

7596 Views

Last post by fabien_tran1
Mon Oct 17, 2022 12:34 pm
Inconsistent Bravais lattice types found for crystalline and reciprocal lattice

Last post by aniket_singha « Mon Oct 17, 2022 9:54 am
Replies: 8
by aniket_singha » Sun Oct 16, 2022 10:12 am

8 Replies

8340 Views

Last post by aniket_singha
Mon Oct 17, 2022 9:54 am
External Pressure

Last post by karthik_hj « Mon Oct 17, 2022 5:13 am
Replies: 2
by karthik_hj » Tue Oct 11, 2022 5:02 am

2 Replies

1909 Views

Last post by karthik_hj
Mon Oct 17, 2022 5:13 am

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