Using VASP

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Last post by admin « Mon Sep 24, 2018 1:44 pm

by admin » Mon Sep 24, 2018 1:44 pm

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Last post by admin
Mon Sep 24, 2018 1:44 pm
MLFF ML_EATOM

Last post by jonathan_lahnsteiner2 « Thu Dec 07, 2023 9:36 am
Replies: 1
by xiliang_lian » Thu Dec 07, 2023 8:30 am

1 Replies

100 Views

Last post by jonathan_lahnsteiner2
Thu Dec 07, 2023 9:36 am
internal error in: mpi.F at line: 898

Last post by jonathan_lahnsteiner2 « Thu Dec 07, 2023 9:03 am
Replies: 1
by scanmat_centre » Thu Dec 07, 2023 8:56 am

1 Replies

69 Views

Last post by jonathan_lahnsteiner2
Thu Dec 07, 2023 9:03 am
Improving magnetization(x,y,z) output in OUTCAR during electronic relaxation using ALGO = ALL

Last post by matthew_sale1 « Thu Dec 07, 2023 12:31 am

by matthew_sale1 » Thu Dec 07, 2023 12:31 am

0 Replies

102 Views

Last post by matthew_sale1
Thu Dec 07, 2023 12:31 am
Controlling Velocities in NVE Trajectory Simulations with VASP

Last post by jonathan_lahnsteiner2 « Tue Dec 05, 2023 12:02 pm
Replies: 2
by nidhi_tiwari » Fri Dec 01, 2023 2:33 pm

2 Replies

630 Views

Last post by jonathan_lahnsteiner2
Tue Dec 05, 2023 12:02 pm
Constrained variable cell relaxation using ICONST

Last post by jonathan_lahnsteiner2 « Tue Dec 05, 2023 8:05 am
Replies: 1
by LassiL » Thu Nov 30, 2023 9:23 pm

1 Replies

869 Views

Last post by jonathan_lahnsteiner2
Tue Dec 05, 2023 8:05 am
Differences in convergence behaviour of ionic relaxation. How to get better force convergence?

Last post by garethb « Mon Dec 04, 2023 8:54 pm

by garethb » Mon Dec 04, 2023 8:54 pm

0 Replies

207 Views

Last post by garethb
Mon Dec 04, 2023 8:54 pm
Band Gap for ICHARG = 2

Last post by fabien_tran1 « Mon Dec 04, 2023 10:24 am
Replies: 3
by ahsan_javed » Tue Nov 21, 2023 2:02 pm

3 Replies

1006 Views

Last post by fabien_tran1
Mon Dec 04, 2023 10:24 am
A and B Excitons

Last post by alexey.tal « Fri Dec 01, 2023 6:02 pm
Replies: 1
by ahsan_javed » Fri Dec 01, 2023 1:15 pm

1 Replies

966 Views

Last post by alexey.tal
Fri Dec 01, 2023 6:02 pm
possible bug in naming order of d states in vasprun.xml

Last post by raj_sah « Fri Dec 01, 2023 7:36 am
Replies: 2
by raj_sah » Thu Nov 09, 2023 9:46 pm

2 Replies

1078 Views

Last post by raj_sah
Fri Dec 01, 2023 7:36 am
Atoms are in the same position. Unable to run.

Last post by fabien_tran1 « Wed Nov 29, 2023 11:21 am
Replies: 3
by pranjal222 » Tue Nov 28, 2023 6:27 pm

3 Replies

1125 Views

Last post by fabien_tran1
Wed Nov 29, 2023 11:21 am
No WAVECAR output using MLFF?

Last post by ferenc_karsai « Tue Nov 28, 2023 1:47 pm
Replies: 7
by jdrewitt » Mon Jun 12, 2023 10:34 am

7 Replies

3411 Views

Last post by ferenc_karsai
Tue Nov 28, 2023 1:47 pm
Ignoring ALGO Fast warnings

Last post by marie-therese.huebsch « Tue Nov 28, 2023 7:54 am
Replies: 4
by jeremiah » Fri May 12, 2023 10:36 pm

4 Replies

3130 Views

Last post by marie-therese.huebsch
Tue Nov 28, 2023 7:54 am
Moddeling aqueous Potassium Hydroxide, energy drifts in AIMD calculations

Last post by marie-therese.huebsch « Tue Nov 28, 2023 7:47 am
Replies: 6
by jelle_lagerweij » Mon Oct 23, 2023 10:10 am

6 Replies

2349 Views

Last post by marie-therese.huebsch
Tue Nov 28, 2023 7:47 am
Stress increase due to point defect is negative

Last post by siying_li « Mon Nov 27, 2023 8:58 pm
Replies: 2
by siying_li » Mon Nov 27, 2023 12:14 am

2 Replies

968 Views

Last post by siying_li
Mon Nov 27, 2023 8:58 pm
Discrepancies in NELMDL Values in OUTCAR Files for Identical Optimization Jobs

Last post by fabien_tran1 « Mon Nov 27, 2023 2:07 pm
Replies: 7
by nidhi_tiwari » Sat Nov 25, 2023 12:50 pm

7 Replies

2014 Views

Last post by fabien_tran1
Mon Nov 27, 2023 2:07 pm
ENAUG tag deprecated - accuracy augmentation grid?

Last post by vanhuis « Sun Nov 26, 2023 8:17 am
Replies: 2
by vanhuis » Thu Nov 23, 2023 12:50 pm

2 Replies

798 Views

Last post by vanhuis
Sun Nov 26, 2023 8:17 am
Band structure SOC and optB88-vdW of Klimeš et al.

Last post by fabien_tran1 « Fri Nov 24, 2023 10:15 am
Replies: 10
by karthik_hj » Wed Nov 22, 2023 1:07 pm

10 Replies

1513 Views

Last post by fabien_tran1
Fri Nov 24, 2023 10:15 am
LCHIMAG with slightly doped semiconducting/metallic systems

Last post by meb444 « Thu Nov 23, 2023 4:21 pm
Replies: 2
by meb444 » Wed Nov 22, 2023 6:29 pm

2 Replies

764 Views

Last post by meb444
Thu Nov 23, 2023 4:21 pm
NCORE warning during NEB calculation

Last post by fabien_tran1 « Thu Nov 23, 2023 11:07 am
Replies: 1
by julien_steffen » Tue Nov 21, 2023 12:04 pm

1 Replies

741 Views

Last post by fabien_tran1
Thu Nov 23, 2023 11:07 am

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