Using VASP

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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

1673 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

1355 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

1580 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

2209 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

4117 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

1829 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

2207 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

6566 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

1418 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

1322 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

1933 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

4741 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

3084 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

1573 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

2087 Views

Last post by fabien_tran1
Fri Jun 30, 2023 8:23 am
PHON_DOS not reading in QPOINTS

Last post by manuel_engel1 « Fri Jun 30, 2023 7:24 am
Replies: 3
by preston_vargas » Fri Jun 16, 2023 6:35 pm

3 Replies

2307 Views

Last post by manuel_engel1
Fri Jun 30, 2023 7:24 am
Spin Polarised Calculations

Last post by fabien_tran1 « Thu Jun 29, 2023 8:11 am
Replies: 1
by satvik_kashyap » Thu Jun 29, 2023 2:10 am

1 Replies

1650 Views

Last post by fabien_tran1
Thu Jun 29, 2023 8:11 am
accelerating the ML_FF MD run

Last post by suojiang_zhang1 « Thu Jun 29, 2023 1:02 am
Replies: 6
by suojiang_zhang1 » Tue Jun 27, 2023 6:05 am

6 Replies

2817 Views

Last post by suojiang_zhang1
Thu Jun 29, 2023 1:02 am
Spin-orbit without noncolinear

Last post by pascal_boulet1 « Tue Jun 27, 2023 4:20 pm
Replies: 6
by pascal_boulet1 » Tue Jun 27, 2023 9:36 am

6 Replies

3899 Views

Last post by pascal_boulet1
Tue Jun 27, 2023 4:20 pm
NEB convergence problem

Last post by alok_shukla1 « Tue Jun 27, 2023 3:46 pm
Replies: 2
by alok_shukla1 » Mon Jun 26, 2023 4:51 pm

2 Replies

1702 Views

Last post by alok_shukla1
Tue Jun 27, 2023 3:46 pm

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