Using VASP

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Structure relaxes to very different magnetic states on first and second relation run

Last post by sophie_weber « Wed Jan 04, 2023 9:23 am
Replies: 2
by sophie_weber » Sun Dec 18, 2022 3:08 pm

2 Replies

2190 Views

Last post by sophie_weber
Wed Jan 04, 2023 9:23 am
Non-self-consistent calculations with istart=2 & icharg=11

Last post by alexey.tal « Tue Jan 03, 2023 2:39 pm
Replies: 5
by youngsam_kim » Sun Jan 01, 2023 3:37 pm

5 Replies

3626 Views

Last post by alexey.tal
Tue Jan 03, 2023 2:39 pm
Intraband transitions in G0W0 calculation

Last post by alexey.tal « Tue Jan 03, 2023 1:23 pm
Replies: 1
by bprobinson102 » Wed Dec 28, 2022 12:13 am

1 Replies

1700 Views

Last post by alexey.tal
Tue Jan 03, 2023 1:23 pm
how to read valence and valency in POTCAR files?

Last post by alexey.tal « Mon Jan 02, 2023 3:14 pm
Replies: 1
by alpinnovianus » Wed Dec 21, 2022 2:46 am

1 Replies

2206 Views

Last post by alexey.tal
Mon Jan 02, 2023 3:14 pm
question regarding wiki for available paw potentials

Last post by alexey.tal « Mon Jan 02, 2023 11:19 am
Replies: 1
by alpinnovianus » Wed Dec 21, 2022 3:33 am

1 Replies

1749 Views

Last post by alexey.tal
Mon Jan 02, 2023 11:19 am
Restart with fewer NBANDS

Last post by alexey.tal « Fri Dec 30, 2022 10:59 am
Replies: 1
by IBRAHIM » Fri Dec 30, 2022 9:53 am

1 Replies

1737 Views

Last post by alexey.tal
Fri Dec 30, 2022 10:59 am
Fatal error in PMPI_Allreduce: Invalid communicator, error stack

Last post by alexey.tal « Tue Dec 27, 2022 4:11 pm
Replies: 4
by zhaoru_sun1 » Tue Mar 02, 2021 5:54 am

4 Replies

28328 Views

Last post by alexey.tal
Tue Dec 27, 2022 4:11 pm
The energies are different for the same structure with two different optimization

Last post by alexey.tal « Tue Dec 27, 2022 3:51 pm
Replies: 1
by jianhui_yang1 » Sat Dec 24, 2022 7:31 am

1 Replies

1534 Views

Last post by alexey.tal
Tue Dec 27, 2022 3:51 pm
K-point co-ordinateds not detected from KPOINTS file

Last post by ferenc_karsai « Tue Dec 27, 2022 12:41 pm
Replies: 3
by aniket_singha » Sun Dec 11, 2022 8:24 am

3 Replies

2333 Views

Last post by ferenc_karsai
Tue Dec 27, 2022 12:41 pm
Implementing coordination number constraint for AIMD

Last post by apolet « Sat Dec 24, 2022 7:41 pm
Replies: 2
by apolet » Wed Dec 14, 2022 2:24 pm

2 Replies

2244 Views

Last post by apolet
Sat Dec 24, 2022 7:41 pm
RD_RHO_PAW: ion 120 data corrupt

Last post by ferenc_karsai « Sat Dec 24, 2022 12:18 pm
Replies: 1
by aniket_singha » Wed Dec 14, 2022 4:42 am

1 Replies

6726 Views

Last post by ferenc_karsai
Sat Dec 24, 2022 12:18 pm
Much longer time in the last part of DOS calculation - writing vasprun.xml?

Last post by alexey.tal « Fri Dec 23, 2022 2:41 pm
Replies: 1
by alpinnovianus » Fri Dec 23, 2022 1:58 am

1 Replies

1742 Views

Last post by alexey.tal
Fri Dec 23, 2022 2:41 pm
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

4722 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

1493 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

1363 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

1890 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

3032 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

1503 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

4051 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

1679 Views

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

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