Using VASP

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Heating run of metal oxide with Langevin thermostat (MDALGO=3)

Last post by kai_oshiro « Fri Dec 23, 2022 12:36 pm
Replies: 4
by kai_oshiro » Thu Dec 15, 2022 5:53 am

4 Replies

4891 Views

Last post by kai_oshiro
Fri Dec 23, 2022 12:36 pm
vasprun.xml issues with ML calculations

Last post by ferenc_karsai « Thu Dec 22, 2022 3:36 pm
Replies: 1
by ritu_tomar » Thu Dec 15, 2022 1:24 am

1 Replies

1585 Views

Last post by ferenc_karsai
Thu Dec 22, 2022 3:36 pm
Is this necessary to run ab initio calculation to test MLFF

Last post by ferenc_karsai « Thu Dec 22, 2022 11:33 am
Replies: 1
by duccoi » Thu Dec 22, 2022 8:06 am

1 Replies

1442 Views

Last post by ferenc_karsai
Thu Dec 22, 2022 11:33 am
MLFF training for shart distances

Last post by corning_ctck « Thu Dec 22, 2022 12:31 am
Replies: 2
by corning_ctck » Tue Dec 20, 2022 12:38 am

2 Replies

2011 Views

Last post by corning_ctck
Thu Dec 22, 2022 12:31 am
MD velocities and py4vasp

Last post by xiliang_lian « Fri Dec 16, 2022 9:48 am
Replies: 6
by xiliang_lian » Thu Nov 10, 2022 9:33 am

6 Replies

3142 Views

Last post by xiliang_lian
Fri Dec 16, 2022 9:48 am
Correspondence between AIMD and static relaxations

Last post by ferenc_karsai « Fri Dec 16, 2022 8:40 am
Replies: 1
by apolet » Tue Dec 13, 2022 6:57 pm

1 Replies

1585 Views

Last post by ferenc_karsai
Fri Dec 16, 2022 8:40 am
magnetic moments in antiferromagnetic material are zero with ISPIN=2, both finite with SOC

Last post by merzuk.kaltak « Mon Dec 12, 2022 4:24 pm
Replies: 5
by sophie_weber » Thu Dec 01, 2022 2:48 pm

5 Replies

4273 Views

Last post by merzuk.kaltak
Mon Dec 12, 2022 4:24 pm
constrained total magnetization for collinear (no SOC) calculations?

Last post by merzuk.kaltak « Mon Dec 12, 2022 4:22 pm
Replies: 1
by sophie_weber » Mon Dec 05, 2022 3:16 pm

1 Replies

1771 Views

Last post by merzuk.kaltak
Mon Dec 12, 2022 4:22 pm
Partial charge density

Last post by ferenc_karsai « Mon Dec 12, 2022 2:19 pm
Replies: 4
by IBRAHIM » Wed Dec 07, 2022 9:05 am

4 Replies

2441 Views

Last post by ferenc_karsai
Mon Dec 12, 2022 2:19 pm
magnetic susceptibility

Last post by ferenc_karsai « Fri Dec 09, 2022 2:01 pm
Replies: 1
by alpinnovianus » Thu Dec 08, 2022 3:28 am

1 Replies

1709 Views

Last post by ferenc_karsai
Fri Dec 09, 2022 2:01 pm
Charge density with vasp

Last post by ferenc_karsai « Fri Dec 09, 2022 1:45 pm
Replies: 1
by sepideh_kavousi » Tue Dec 06, 2022 5:54 pm

1 Replies

1506 Views

Last post by ferenc_karsai
Fri Dec 09, 2022 1:45 pm
POSCAR.prim wiki is not correct?

Last post by ferenc_karsai « Fri Dec 09, 2022 1:26 pm
Replies: 1
by alpinnovianus » Thu Dec 08, 2022 3:24 am

1 Replies

1403 Views

Last post by ferenc_karsai
Fri Dec 09, 2022 1:26 pm
ALGO = CHI fails for graphene

Last post by alex « Wed Dec 07, 2022 7:45 am
Replies: 7
by nicholas_dimakis1 » Thu Sep 15, 2022 7:50 pm

7 Replies

5557 Views

Last post by alex
Wed Dec 07, 2022 7:45 am
Using MLFF from NPT in NVT ensemble

Last post by xiliang_lian « Fri Dec 02, 2022 1:05 pm
Replies: 2
by xiliang_lian » Thu Dec 01, 2022 12:56 pm

2 Replies

2450 Views

Last post by xiliang_lian
Fri Dec 02, 2022 1:05 pm
MD-on the fly-out of memory

Last post by ferenc_karsai « Fri Dec 02, 2022 12:28 pm
Replies: 5
by gniding » Sat Nov 26, 2022 8:46 am

5 Replies

4189 Views

Last post by ferenc_karsai
Fri Dec 02, 2022 12:28 pm
distance between some ions is very small for liquid

Last post by ferenc_karsai « Fri Dec 02, 2022 12:19 pm
Replies: 4
by jie_yao2 » Tue Nov 15, 2022 8:19 pm

4 Replies

2731 Views

Last post by ferenc_karsai
Fri Dec 02, 2022 12:19 pm
RHOSYG internal error

Last post by merzuk.kaltak « Wed Nov 30, 2022 9:57 am
Replies: 3
by gurudayal_behera » Mon Nov 28, 2022 1:56 pm

3 Replies

3596 Views

Last post by merzuk.kaltak
Wed Nov 30, 2022 9:57 am
exclude atoms in D3 dispersion correction

Last post by fabien_tran1 « Tue Nov 29, 2022 11:27 am
Replies: 3
by marco_vitek » Wed Nov 16, 2022 3:51 pm

3 Replies

2727 Views

Last post by fabien_tran1
Tue Nov 29, 2022 11:27 am
Trouble with hybrid calculation in ISMEAR=-2

Last post by Kousei « Thu Nov 24, 2022 3:31 am
Replies: 5
by Kousei » Sun Nov 06, 2022 9:09 am

5 Replies

5008 Views

Last post by Kousei
Thu Nov 24, 2022 3:31 am
heat flow and thermal conductivity

Last post by pascal_boulet1 « Wed Nov 23, 2022 2:16 pm
Replies: 4
by pascal_boulet1 » Wed Jun 01, 2022 7:57 pm

4 Replies

5368 Views

Last post by pascal_boulet1
Wed Nov 23, 2022 2:16 pm

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