Using VASP

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Error in machine learning force field

Last post by henrique_miranda « Wed Mar 15, 2023 10:15 pm
Replies: 1
by prince_sharma » Wed Mar 15, 2023 6:28 pm

1 Replies

1129 Views

Last post by henrique_miranda
Wed Mar 15, 2023 10:15 pm
non-zero pressure at minimum energy structure from equation of states

Last post by pedro_melo « Mon Mar 13, 2023 5:00 pm
Replies: 1
by IBRAHIM » Fri Mar 10, 2023 6:46 am

1 Replies

5587 Views

Last post by pedro_melo
Mon Mar 13, 2023 5:00 pm
symmetry and isif

Last post by pedro_melo « Mon Mar 13, 2023 12:30 pm
Replies: 1
by IBRAHIM » Mon Feb 27, 2023 8:38 am

1 Replies

1508 Views

Last post by pedro_melo
Mon Mar 13, 2023 12:30 pm
Selective cell relaxation

Last post by jonathan_lahnsteiner2 « Mon Mar 13, 2023 9:49 am
Replies: 5
by sergey_lisenkov1 » Wed Feb 22, 2023 10:25 am

5 Replies

3278 Views

Last post by jonathan_lahnsteiner2
Mon Mar 13, 2023 9:49 am
POTCAR for Br

Last post by dlopezduran « Wed Mar 08, 2023 5:02 pm
Replies: 2
by dlopezduran » Tue Mar 07, 2023 5:23 pm

2 Replies

1517 Views

Last post by dlopezduran
Wed Mar 08, 2023 5:02 pm
Stress data in OUTCAR

Last post by pedro_melo « Wed Mar 08, 2023 11:00 am
Replies: 1
by msalaken » Fri Mar 03, 2023 9:04 pm

1 Replies

1849 Views

Last post by pedro_melo
Wed Mar 08, 2023 11:00 am
How can we determine the reliability of a machine learning force field (ML_FF) for use in production?

Last post by jonathan_lahnsteiner2 « Mon Mar 06, 2023 1:53 pm
Replies: 2
by dianwei_hou » Thu Mar 02, 2023 9:48 am

2 Replies

1641 Views

Last post by jonathan_lahnsteiner2
Mon Mar 06, 2023 1:53 pm
Large run time variation in Force-field (ML_ISTART = 2) simulations

Last post by mike_foster « Thu Mar 02, 2023 12:37 pm
Replies: 8
by mike_foster » Fri Jan 27, 2023 6:48 pm

8 Replies

7930 Views

Last post by mike_foster
Thu Mar 02, 2023 12:37 pm
VTST Tools and variable cell

Last post by jonathan_lahnsteiner2 « Wed Mar 01, 2023 3:20 pm
Replies: 1
by paulfons » Fri Feb 24, 2023 1:38 am

1 Replies

2088 Views

Last post by jonathan_lahnsteiner2
Wed Mar 01, 2023 3:20 pm
System don't Relax

Last post by fabien_tran1 « Mon Feb 27, 2023 1:55 pm
Replies: 5
by kazeej » Fri Feb 03, 2023 11:52 am

5 Replies

6132 Views

Last post by fabien_tran1
Mon Feb 27, 2023 1:55 pm
'WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 and 6 3' errors

Last post by junting_zhang « Mon Feb 27, 2023 11:11 am
Replies: 2
by junting_zhang » Sat Feb 25, 2023 10:41 pm

2 Replies

3690 Views

Last post by junting_zhang
Mon Feb 27, 2023 11:11 am
VASP cannot generate wannier input files

Last post by r.islam « Wed Feb 22, 2023 8:35 pm
Replies: 2
by r.islam » Sun Feb 19, 2023 3:04 pm

2 Replies

2339 Views

Last post by r.islam
Wed Feb 22, 2023 8:35 pm
MLFF issue with ISTART =2

Last post by jonathan_lahnsteiner2 « Wed Feb 22, 2023 4:27 pm
Replies: 1
by ritu_tomar » Wed Feb 22, 2023 1:46 pm

1 Replies

1424 Views

Last post by jonathan_lahnsteiner2
Wed Feb 22, 2023 4:27 pm
Formation energy including size effect correction

Last post by jonathan_lahnsteiner2 « Wed Feb 22, 2023 10:57 am
Replies: 3
by asiyeh_shokri2 » Wed Feb 22, 2023 9:26 am

3 Replies

2058 Views

Last post by jonathan_lahnsteiner2
Wed Feb 22, 2023 10:57 am
Bug Error thrown in VTST NEB Calculation

Last post by jonathan_lahnsteiner2 « Wed Feb 22, 2023 9:12 am
Replies: 1
by christian_frech » Wed Feb 22, 2023 12:44 am

1 Replies

1277 Views

Last post by jonathan_lahnsteiner2
Wed Feb 22, 2023 9:12 am
Information requested on tetrahedral integration bug fix in v6.1.0

Last post by martin.schlipf « Mon Feb 20, 2023 2:31 pm
Replies: 9
by mkhorton » Tue Jul 27, 2021 6:10 pm

9 Replies

9041 Views

Last post by martin.schlipf
Mon Feb 20, 2023 2:31 pm
Write statement in main.F

Last post by juergen.furthmueller « Sat Feb 18, 2023 5:54 pm
Replies: 3
by mike_foster » Fri Feb 03, 2023 2:48 pm

3 Replies

5659 Views

Last post by juergen.furthmueller
Sat Feb 18, 2023 5:54 pm
Generating wannier90.up.win and wannier90.down.win files

Last post by fabien_tran1 « Thu Feb 16, 2023 1:48 pm
Replies: 3
by r.islam » Wed Feb 15, 2023 2:34 pm

3 Replies

2289 Views

Last post by fabien_tran1
Thu Feb 16, 2023 1:48 pm
Which approach is better for structure relaxation (ISIF=3)?

Last post by alex « Wed Feb 15, 2023 8:39 am
Replies: 1
by alpinnovianus » Tue Feb 14, 2023 12:35 pm

1 Replies

1638 Views

Last post by alex
Wed Feb 15, 2023 8:39 am
Tetrahedron method and vasp5-6 versions

Last post by IBRAHIM « Thu Feb 09, 2023 8:57 am
Replies: 10
by IBRAHIM » Tue Feb 07, 2023 8:32 am

10 Replies

10045 Views

Last post by IBRAHIM
Thu Feb 09, 2023 8:57 am

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