Using VASP

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Continuation of Machine Learning Jobs

Last post by julien_steffen « Fri May 13, 2022 3:22 pm
Replies: 4
by julien_steffen » Tue May 10, 2022 4:07 pm

4 Replies

5683 Views

Last post by julien_steffen
Fri May 13, 2022 3:22 pm
DFT calculations crashing with "EDDDAV error" when performed on too many cpus

Last post by andreas.singraber « Fri May 13, 2022 9:59 am
Replies: 3
by kdoblhoff » Wed May 04, 2022 7:02 am

3 Replies

5332 Views

Last post by andreas.singraber
Fri May 13, 2022 9:59 am
Error EDDDAV: Call to ZHEGV failed. Returncode = 12 2 16

Last post by kai_oshiro « Thu May 12, 2022 4:34 am
Replies: 4
by kai_oshiro » Mon Apr 18, 2022 11:28 am

4 Replies

11450 Views

Last post by kai_oshiro
Thu May 12, 2022 4:34 am
Error EDDDAV Call to ZHEGV failed. Returncode = 399 1 400

Last post by aniket_singha « Wed May 11, 2022 11:14 am
Replies: 2
by aniket_singha » Tue May 10, 2022 2:43 am

2 Replies

3795 Views

Last post by aniket_singha
Wed May 11, 2022 11:14 am
strange energy in MD simulation

Last post by bo_gao « Wed May 11, 2022 1:51 am
Replies: 4
by bo_gao » Thu Apr 14, 2022 8:44 am

4 Replies

5577 Views

Last post by bo_gao
Wed May 11, 2022 1:51 am
SOC and LDIPOL = T

Last post by marie-therese.huebsch « Mon May 09, 2022 1:13 pm
Replies: 9
by aedstrom » Mon Mar 14, 2022 7:01 pm

9 Replies

10289 Views

Last post by marie-therese.huebsch
Mon May 09, 2022 1:13 pm
Incomplete simulation of single point SCF calculation

Last post by aniket_singha « Mon May 09, 2022 9:52 am
Replies: 3
by aniket_singha » Sat May 07, 2022 2:14 pm

3 Replies

4657 Views

Last post by aniket_singha
Mon May 09, 2022 9:52 am
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

4130 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

6586 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

3867 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

6285 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

4188 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

5124 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

3300 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

4410 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

5151 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

6770 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

3272 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

5250 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

8932 Views

Last post by kdoblhoff
Tue Apr 19, 2022 12:35 pm

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