Using VASP

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AIMD simulations with Umbrella Sampling

Last post by apolet « Sun Apr 02, 2023 12:03 am
Replies: 7
by yang_shao-horn1 » Mon Mar 27, 2023 11:24 pm

7 Replies

3179 Views

Last post by apolet
Sun Apr 02, 2023 12:03 am
Slow calculations of THFA adsorption on Pt(111)

Last post by ferenc_karsai « Thu Mar 30, 2023 12:12 pm
Replies: 1
by spbatchu » Thu Sep 23, 2021 6:28 pm

1 Replies

3568 Views

Last post by ferenc_karsai
Thu Mar 30, 2023 12:12 pm
K-POINTS selection for Graphene Armchair Nanoribbon calculation

Last post by alexey.tal « Thu Mar 30, 2023 7:58 am
Replies: 1
by skureshi » Wed Mar 29, 2023 3:53 pm

1 Replies

1124 Views

Last post by alexey.tal
Thu Mar 30, 2023 7:58 am
Reconstructing an all-electron local potential from PAW

Last post by henrique_miranda « Tue Mar 28, 2023 4:44 pm
Replies: 2
by g.nolan » Wed Mar 22, 2023 3:39 pm

2 Replies

1380 Views

Last post by henrique_miranda
Tue Mar 28, 2023 4:44 pm
Errors on Machine learning force field in vasp6

Last post by exk301 « Tue Mar 28, 2023 3:33 pm
Replies: 4
by exk301 » Thu Mar 16, 2023 7:33 pm

4 Replies

2035 Views

Last post by exk301
Tue Mar 28, 2023 3:33 pm
VBM/CBM decomposed charge density

Last post by henrique_miranda « Mon Mar 27, 2023 6:43 am
Replies: 5
by neha_kapila » Wed Mar 03, 2021 5:13 am

5 Replies

5229 Views

Last post by henrique_miranda
Mon Mar 27, 2023 6:43 am
Reduced-dimension constraints in ICONST

Last post by apolet « Sun Mar 26, 2023 3:09 pm
Replies: 3
by apolet » Fri Jan 13, 2023 3:00 pm

3 Replies

2294 Views

Last post by apolet
Sun Mar 26, 2023 3:09 pm
Problem in optical properties

Last post by SKM « Sun Mar 19, 2023 2:50 am
Replies: 9
by abdul_jaleel1 » Thu Sep 08, 2022 5:12 am

9 Replies

6178 Views

Last post by SKM
Sun Mar 19, 2023 2:50 am
CALC_WANNIER_TRAFO_PROJ error upon wannierization

Last post by armin_eghdami « Fri Mar 17, 2023 11:09 pm
Replies: 6
by armin_eghdami » Fri Feb 03, 2023 3:40 am

6 Replies

7278 Views

Last post by armin_eghdami
Fri Mar 17, 2023 11:09 pm
R2SCAN+rvv10

Last post by awang95 « Fri Mar 17, 2023 5:01 pm
Replies: 2
by awang95 » Fri Mar 17, 2023 12:18 am

2 Replies

1843 Views

Last post by awang95
Fri Mar 17, 2023 5:01 pm
Problems with convergence in a singlepoint calculations

Last post by henrique_miranda « Thu Mar 16, 2023 3:24 pm
Replies: 1
by piotr_szkudlarek » Thu Mar 16, 2023 12:31 pm

1 Replies

1206 Views

Last post by henrique_miranda
Thu Mar 16, 2023 3:24 pm
Issue with NPAR

Last post by henrique_miranda « Thu Mar 16, 2023 3:19 pm
Replies: 5
by anandverma » Wed Mar 15, 2023 9:02 am

5 Replies

2459 Views

Last post by henrique_miranda
Thu Mar 16, 2023 3:19 pm
Parallelization tags in hybrid MPI/OpenMP 6.4

Last post by henrique_miranda « Thu Mar 16, 2023 3:14 pm
Replies: 7
by jchapmanbu » Tue Mar 14, 2023 10:44 pm

7 Replies

2932 Views

Last post by henrique_miranda
Thu Mar 16, 2023 3:14 pm
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

1046 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

5509 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

1396 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

3009 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

1437 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

1639 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

1569 Views

Last post by jonathan_lahnsteiner2
Mon Mar 06, 2023 1:53 pm

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