Using VASP

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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

7113 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

3042 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

4172 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

2813 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

2704 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

2473 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

8798 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

4342 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

6685 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

4456 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

5556 Views

Last post by merzuk.kaltak
Wed Nov 30, 2022 9:57 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

7713 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

7620 Views

Last post by pascal_boulet1
Wed Nov 23, 2022 2:16 pm
Ionic relaxation with VASP 6.3 machine learning

Last post by henrique_miranda « Wed Nov 23, 2022 8:51 am
Replies: 4
by bhubnesh » Sun Nov 13, 2022 8:23 pm

4 Replies

4829 Views

Last post by henrique_miranda
Wed Nov 23, 2022 8:51 am
ISMEAR=-2 fixed occupations during ionic relaxation

Last post by henrique_miranda « Tue Nov 22, 2022 9:39 pm
Replies: 4
by tug03990 » Wed Dec 29, 2021 4:06 am

4 Replies

8747 Views

Last post by henrique_miranda
Tue Nov 22, 2022 9:39 pm
contribution of vibrational entropy in gibbs free energy

Last post by henrique_miranda « Mon Nov 21, 2022 7:59 am
Replies: 1
by musanna_galib » Sat Nov 19, 2022 8:03 am

1 Replies

3034 Views

Last post by henrique_miranda
Mon Nov 21, 2022 7:59 am
2-D/Thin film/Slab Convergence and Calculations

Last post by henrique_miranda « Fri Nov 18, 2022 8:40 am
Replies: 4
by rishikanta_m » Thu Aug 18, 2022 3:43 am

4 Replies

5865 Views

Last post by henrique_miranda
Fri Nov 18, 2022 8:40 am
mpirun noticed that process rank 0 with PID 0 on node p2-gpu-10 exited on signal 9

Last post by henrique_miranda « Fri Nov 18, 2022 8:32 am
Replies: 1
by jie_yao2 » Wed Nov 16, 2022 10:58 pm

1 Replies

5158 Views

Last post by henrique_miranda
Fri Nov 18, 2022 8:32 am
Calculation of U for an alloy (DFT+U)

Last post by rishikanta_m « Fri Nov 18, 2022 7:25 am
Replies: 9
by rishikanta_m » Thu Oct 20, 2022 5:08 pm

9 Replies

8356 Views

Last post by rishikanta_m
Fri Nov 18, 2022 7:25 am
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

3079 Views

Last post by henrique_miranda
Tue Nov 15, 2022 9:02 am

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