Using VASP

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Increasing number of symmetry issues with VASP 6

Last post by aaron_kaplan2 « Mon Dec 18, 2023 6:23 pm
Replies: 2
by aaron_kaplan2 » Thu Dec 14, 2023 7:58 pm

2 Replies

5542 Views

Last post by aaron_kaplan2
Mon Dec 18, 2023 6:23 pm
Energy Drift AIMD NVT with Nose-Hoover Thermostat

Last post by graham_pritchard « Mon Dec 18, 2023 3:30 pm
Replies: 2
by graham_pritchard » Sun Dec 17, 2023 4:54 pm

2 Replies

5304 Views

Last post by graham_pritchard
Mon Dec 18, 2023 3:30 pm
Spinors in vasp 6.2.1 with Wannier90 3.1.0 - wrong number wannier projection

Last post by manuel_engel1 « Mon Dec 18, 2023 1:14 pm
Replies: 1
by valln59 » Sun Dec 17, 2023 10:38 pm

1 Replies

4499 Views

Last post by manuel_engel1
Mon Dec 18, 2023 1:14 pm
VDW_C6 Tag Value for Pt in PBE+D2 Correction

Last post by fabien_tran1 « Sat Dec 16, 2023 5:23 pm
Replies: 3
by nidhi_tiwari » Fri Dec 15, 2023 5:35 pm

3 Replies

4249 Views

Last post by fabien_tran1
Sat Dec 16, 2023 5:23 pm
Unexpected Termination of VASP Simulation

Last post by burakgurlek « Sat Dec 16, 2023 11:40 am
Replies: 4
by burakgurlek » Thu Dec 14, 2023 10:33 am

4 Replies

5524 Views

Last post by burakgurlek
Sat Dec 16, 2023 11:40 am
derivation of BSE oscillator strengths and dielectric function

Last post by awang95 « Fri Dec 15, 2023 8:33 pm
Replies: 2
by awang95 » Wed Dec 13, 2023 2:41 am

2 Replies

4245 Views

Last post by awang95
Fri Dec 15, 2023 8:33 pm
BSE oscillator strength from EVGW0 and QPGW0

Last post by michal_otyepka1 « Thu Dec 14, 2023 8:25 am
Replies: 6
by michal_otyepka1 » Mon Dec 11, 2023 4:40 pm

6 Replies

5656 Views

Last post by michal_otyepka1
Thu Dec 14, 2023 8:25 am
Differences in convergence behaviour of ionic relaxation. How to get better force convergence?

Last post by garethb « Wed Dec 13, 2023 2:15 am
Replies: 8
by garethb » Mon Dec 04, 2023 8:54 pm

8 Replies

17614 Views

Last post by garethb
Wed Dec 13, 2023 2:15 am
A and B Excitons

Last post by alexey.tal « Tue Dec 12, 2023 10:28 am
Replies: 5
by ahsan_javed » Fri Dec 01, 2023 1:15 pm

5 Replies

11801 Views

Last post by alexey.tal
Tue Dec 12, 2023 10:28 am
Convergence problem

Last post by alok_shukla1 « Mon Dec 11, 2023 10:26 am
Replies: 4
by alok_shukla1 » Mon Dec 11, 2023 1:22 am

4 Replies

4792 Views

Last post by alok_shukla1
Mon Dec 11, 2023 10:26 am
Memory issues in large cell Wannierisations with SCDM method

Last post by manuel_engel1 « Mon Dec 11, 2023 10:02 am
Replies: 1
by PatrickJTaylor » Fri Dec 08, 2023 11:38 am

1 Replies

3041 Views

Last post by manuel_engel1
Mon Dec 11, 2023 10:02 am
Improving magnetization(x,y,z) output in OUTCAR during electronic relaxation using ALGO = ALL

Last post by jonathan_lahnsteiner2 « Mon Dec 11, 2023 9:15 am
Replies: 1
by matthew_sale1 » Thu Dec 07, 2023 12:31 am

1 Replies

5244 Views

Last post by jonathan_lahnsteiner2
Mon Dec 11, 2023 9:15 am
MLFF ML_EATOM

Last post by xiliang_lian « Thu Dec 07, 2023 9:47 am
Replies: 2
by xiliang_lian » Thu Dec 07, 2023 8:30 am

2 Replies

5488 Views

Last post by xiliang_lian
Thu Dec 07, 2023 9:47 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

4351 Views

Last post by jonathan_lahnsteiner2
Thu Dec 07, 2023 9:03 am
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

6983 Views

Last post by jonathan_lahnsteiner2
Tue Dec 05, 2023 8:05 am
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

8755 Views

Last post by fabien_tran1
Mon Dec 04, 2023 10:24 am
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

6041 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

8306 Views

Last post by fabien_tran1
Wed Nov 29, 2023 11:21 am
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

12095 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

20860 Views

Last post by marie-therese.huebsch
Tue Nov 28, 2023 7:47 am

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