Using VASP

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Using ML_LMLFF too large RMSE

Last post by dominika_melicherova1 « Fri May 06, 2022 4:44 pm
Replies: 2
by dominika_melicherova1 » Thu May 05, 2022 12:13 pm

2 Replies

4752 Views

Last post by dominika_melicherova1
Fri May 06, 2022 4:44 pm
Error in MBJ calculation

Last post by scanmat_centre « Wed May 04, 2022 9:22 am
Replies: 5
by scanmat_centre » Wed Apr 27, 2022 2:34 pm

5 Replies

8668 Views

Last post by scanmat_centre
Wed May 04, 2022 9:22 am
NEB calculations

Last post by andreas.singraber « Mon May 02, 2022 1:50 pm
Replies: 1
by valeria_butera » Wed Apr 27, 2022 10:11 am

1 Replies

4674 Views

Last post by andreas.singraber
Mon May 02, 2022 1:50 pm
Problem calculating dielectric function of ZnO doped with Al

Last post by samar_fawzy « Sat Apr 30, 2022 12:18 pm
Replies: 5
by samar_fawzy » Mon Apr 25, 2022 11:22 am

5 Replies

7462 Views

Last post by samar_fawzy
Sat Apr 30, 2022 12:18 pm
Grimme's DFT-D3 with three-body term

Last post by andreas.singraber « Thu Apr 28, 2022 2:00 pm
Replies: 1
by aohara » Wed Apr 27, 2022 2:01 am

1 Replies

5013 Views

Last post by andreas.singraber
Thu Apr 28, 2022 2:00 pm
Design matrix for ML_FF of vasp.6.3

Last post by ferenc_karsai « Mon Apr 25, 2022 9:33 am
Replies: 2
by gerbrand_ceder2 » Sun Apr 24, 2022 7:06 pm

2 Replies

6079 Views

Last post by ferenc_karsai
Mon Apr 25, 2022 9:33 am
Fixed atoms are moving!

Last post by merzuk.kaltak « Mon Apr 25, 2022 7:21 am
Replies: 1
by musanna_galib » Sat Apr 23, 2022 5:02 am

1 Replies

3891 Views

Last post by merzuk.kaltak
Mon Apr 25, 2022 7:21 am
calculation of static dielectric tensor

Last post by daniel_pert « Sun Apr 24, 2022 2:55 pm
Replies: 2
by luke419 » Sat Feb 21, 2015 9:11 am

2 Replies

5098 Views

Last post by daniel_pert
Sun Apr 24, 2022 2:55 pm
encut convergence in ACFDT

Last post by merzuk.kaltak « Fri Apr 22, 2022 4:03 pm
Replies: 4
by kdoblhoff » Wed Apr 13, 2022 9:34 am

4 Replies

6045 Views

Last post by merzuk.kaltak
Fri Apr 22, 2022 4:03 pm
Segmentation fault when running VASP with ML_LMLFF = .TRUE.

Last post by ferenc_karsai « Fri Apr 22, 2022 4:47 am
Replies: 5
by dominika_melicherova1 » Sat Apr 16, 2022 9:03 am

5 Replies

8159 Views

Last post by ferenc_karsai
Fri Apr 22, 2022 4:47 am
Continuation Run with Wannier90

Last post by merzuk.kaltak « Wed Apr 20, 2022 2:07 pm
Replies: 1
by james_boulton » Wed Apr 20, 2022 12:40 am

1 Replies

3776 Views

Last post by merzuk.kaltak
Wed Apr 20, 2022 2:07 pm
Step separation for ACFDTR calculations in VASP 6

Last post by kdoblhoff « Tue Apr 19, 2022 1:26 pm
Replies: 2
by Michael.Sluydts » Wed May 12, 2021 8:57 am

2 Replies

7230 Views

Last post by kdoblhoff
Tue Apr 19, 2022 1:26 pm
error? in automatic determination of ntaupar in rpar calculations

Last post by kdoblhoff « Tue Apr 19, 2022 12:35 pm
Replies: 7
by kdoblhoff » Wed Mar 30, 2022 1:47 pm

7 Replies

10415 Views

Last post by kdoblhoff
Tue Apr 19, 2022 12:35 pm
problem in the BSE step of optical calculation

Last post by merzuk.kaltak « Tue Apr 19, 2022 11:58 am
Replies: 1
by alok_shukla1 » Fri Apr 15, 2022 8:41 pm

1 Replies

4009 Views

Last post by merzuk.kaltak
Tue Apr 19, 2022 11:58 am
No fluctuation in magnetic moment during MD simulation

Last post by merzuk.kaltak « Tue Apr 19, 2022 11:54 am
Replies: 1
by alok_shukla1 » Fri Apr 15, 2022 8:32 pm

1 Replies

3563 Views

Last post by merzuk.kaltak
Tue Apr 19, 2022 11:54 am
Unfolding Fermi surface using b4vasp.

Last post by merzuk.kaltak « Tue Apr 19, 2022 11:53 am
Replies: 1
by thixuandiem_dang » Sun Apr 17, 2022 4:51 pm

1 Replies

3810 Views

Last post by merzuk.kaltak
Tue Apr 19, 2022 11:53 am
minus value at z position and program termination

Last post by gu301purdue « Sat Apr 16, 2022 2:12 am
Replies: 3
by gu301purdue » Thu Apr 07, 2022 5:43 pm

3 Replies

5248 Views

Last post by gu301purdue
Sat Apr 16, 2022 2:12 am
vasp MD temperature fluctuation too big

Last post by ferenc_karsai « Mon Apr 11, 2022 6:48 am
Replies: 3
by Felix » Mon Sep 01, 2014 9:20 am

3 Replies

7398 Views

Last post by ferenc_karsai
Mon Apr 11, 2022 6:48 am
How to change the atomic number of an ion

Last post by merzuk.kaltak « Thu Apr 07, 2022 6:45 am
Replies: 1
by lufromm19 » Wed Apr 06, 2022 2:38 pm

1 Replies

4004 Views

Last post by merzuk.kaltak
Thu Apr 07, 2022 6:45 am
Numerical error in Fermi level - whether system should be classified as insulator or metal

Last post by merzuk.kaltak « Wed Apr 06, 2022 11:37 am
Replies: 3
by alpinnovianus » Tue Apr 05, 2022 1:53 am

3 Replies

5740 Views

Last post by merzuk.kaltak
Wed Apr 06, 2022 11:37 am

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