Using VASP

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How to select 'ANDERSON_PROB' or 'SMASS' in AIMD?

Last post by jonathan_lahnsteiner2 « Thu Jul 13, 2023 9:42 am
Replies: 3
by Seunghwan_Kwon » Thu Jul 13, 2023 2:26 am

3 Replies

4247 Views

Last post by jonathan_lahnsteiner2
Thu Jul 13, 2023 9:42 am
Query in DFPT (piezoelectric tensor calculation)

Last post by jonathan_lahnsteiner2 « Thu Jul 13, 2023 8:32 am
Replies: 1
by prince_sharma » Wed Jul 12, 2023 6:52 pm

1 Replies

2613 Views

Last post by jonathan_lahnsteiner2
Thu Jul 13, 2023 8:32 am
Error while running one-step GW+SOC calculation

Last post by jonathan_lahnsteiner2 « Wed Jul 12, 2023 8:53 am
Replies: 1
by rishikanta_m » Tue Jul 11, 2023 2:07 pm

1 Replies

3016 Views

Last post by jonathan_lahnsteiner2
Wed Jul 12, 2023 8:53 am
Energy prediction about MLFF

Last post by jonathan_lahnsteiner2 « Tue Jul 11, 2023 6:15 pm
Replies: 1
by exk301 » Sat Jul 08, 2023 6:54 am

1 Replies

2788 Views

Last post by jonathan_lahnsteiner2
Tue Jul 11, 2023 6:15 pm
NEDOS

Last post by jonathan_lahnsteiner2 « Tue Jul 11, 2023 6:04 pm
Replies: 1
by satvik_kashyap » Tue Jul 11, 2023 4:27 pm

1 Replies

3167 Views

Last post by jonathan_lahnsteiner2
Tue Jul 11, 2023 6:04 pm
new finds about "Broken bonds or deformation of molecules in long run using ML_FF after refit"

Last post by jonathan_lahnsteiner2 « Tue Jul 11, 2023 5:57 pm
Replies: 1
by suojiang_zhang1 » Tue Jul 11, 2023 6:32 am

1 Replies

2718 Views

Last post by jonathan_lahnsteiner2
Tue Jul 11, 2023 5:57 pm
Configurational Entropy in standard relaxation

Last post by jonathan_lahnsteiner2 « Tue Jul 11, 2023 3:53 pm
Replies: 1
by prince_sharma » Mon Jul 10, 2023 6:32 pm

1 Replies

2322 Views

Last post by jonathan_lahnsteiner2
Tue Jul 11, 2023 3:53 pm
How to calculate J parameter in DFT+U Method?

Last post by fabien_tran1 « Mon Jul 10, 2023 7:35 am
Replies: 1
by Seunghwan_Kwon » Mon Jul 10, 2023 4:59 am

1 Replies

2734 Views

Last post by fabien_tran1
Mon Jul 10, 2023 7:35 am
EFIELD_PEAD value limit

Last post by jonathan_lahnsteiner2 « Thu Jul 06, 2023 5:27 pm
Replies: 1
by sijia_ke » Wed Jul 05, 2023 4:56 pm

1 Replies

3467 Views

Last post by jonathan_lahnsteiner2
Thu Jul 06, 2023 5:27 pm
"received signal SIGSEGV: segmentation fault invalid memory error"

Last post by jonathan_lahnsteiner2 « Thu Jul 06, 2023 1:18 pm
Replies: 3
by junweilucasbao » Mon Jul 03, 2023 10:12 pm

3 Replies

6342 Views

Last post by jonathan_lahnsteiner2
Thu Jul 06, 2023 1:18 pm
Questions about parameters in AIMD and MLFF

Last post by jonathan_lahnsteiner2 « Wed Jul 05, 2023 12:37 pm
Replies: 1
by jun_yin2 » Wed Jul 05, 2023 11:44 am

1 Replies

3091 Views

Last post by jonathan_lahnsteiner2
Wed Jul 05, 2023 12:37 pm
Convergence issue with U ramping

Last post by jonathan_lahnsteiner2 « Wed Jul 05, 2023 8:04 am
Replies: 3
by william_watson » Tue Jul 04, 2023 9:21 am

3 Replies

3771 Views

Last post by jonathan_lahnsteiner2
Wed Jul 05, 2023 8:04 am
Problem when using VASP parallelized using MPI + OpenMP

Last post by hatedark1 « Tue Jul 04, 2023 7:41 pm
Replies: 10
by hatedark1 » Sun Jun 25, 2023 2:07 pm

10 Replies

10621 Views

Last post by hatedark1
Tue Jul 04, 2023 7:41 pm
Hierarchy of ALGO vs IALGO

Last post by jonathan_lahnsteiner2 « Tue Jul 04, 2023 8:53 am
Replies: 1
by matthewkuner » Mon Jul 03, 2023 8:51 pm

1 Replies

3063 Views

Last post by jonathan_lahnsteiner2
Tue Jul 04, 2023 8:53 am
Problem in the ALGO = CHI step.

Last post by jonathan_lahnsteiner2 « Tue Jul 04, 2023 8:45 am
Replies: 1
by atul_pandey » Mon Jul 03, 2023 7:18 pm

1 Replies

2363 Views

Last post by jonathan_lahnsteiner2
Tue Jul 04, 2023 8:45 am
Error while running VPt8

Last post by fabien_tran1 « Mon Jul 03, 2023 6:54 am
Replies: 3
by subhomoy_gupta » Thu Jun 29, 2023 2:42 am

3 Replies

3428 Views

Last post by fabien_tran1
Mon Jul 03, 2023 6:54 am
Collaboration in publication using VASP

Last post by s_belgacem « Sun Jul 02, 2023 11:36 am
Replies: 11
by hamza_bouafia_LGP » Tue Jun 20, 2023 6:17 pm

11 Replies

8298 Views

Last post by s_belgacem
Sun Jul 02, 2023 11:36 am
unexpected temperature fluctuations in NVT run

Last post by ferenc_karsai « Fri Jun 30, 2023 11:07 am
Replies: 5
by joachim_bacquet » Mon Jun 19, 2023 2:10 pm

5 Replies

5855 Views

Last post by ferenc_karsai
Fri Jun 30, 2023 11:07 am
Broken bonds or deformation of molecules in long run using ML_FF after refit

Last post by ferenc_karsai « Fri Jun 30, 2023 8:53 am
Replies: 1
by suojiang_zhang1 » Fri Jun 30, 2023 6:59 am

1 Replies

2623 Views

Last post by ferenc_karsai
Fri Jun 30, 2023 8:53 am
only gamma point of qmesh is being sampled, regardless of QPOINTS mesh

Last post by fabien_tran1 « Fri Jun 30, 2023 8:23 am
Replies: 2
by preston_vargas » Thu Jun 29, 2023 8:59 pm

2 Replies

3531 Views

Last post by fabien_tran1
Fri Jun 30, 2023 8:23 am

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