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Calculation of the Binding Energy and the Adsorption Energy

Last post by alex « Wed Feb 14, 2024 7:45 am
Replies: 1
by manoj_wijesingha » Mon Feb 12, 2024 4:36 pm

1 Replies

17425 Views

Last post by alex
Wed Feb 14, 2024 7:45 am
Advice needed on optimal parallelization strategy

Last post by manuel_engel1 « Wed Feb 07, 2024 3:27 pm
Replies: 1
by mtardieux » Wed Feb 07, 2024 1:53 pm

1 Replies

17091 Views

Last post by manuel_engel1
Wed Feb 07, 2024 3:27 pm
Underestimation of hyperfine constant

Last post by marie-therese.huebsch « Thu Jan 18, 2024 2:14 pm
Replies: 3
by hongyang_ma » Mon Mar 21, 2022 6:29 am

3 Replies

28260 Views

Last post by marie-therese.huebsch
Thu Jan 18, 2024 2:14 pm
Can only get one of two energetically equivalent magnetic domains to converge in a slab

Last post by sophie_weber « Wed Jan 17, 2024 4:04 pm
Replies: 9
by sophie_weber » Thu Dec 14, 2023 5:23 pm

9 Replies

40360 Views

Last post by sophie_weber
Wed Jan 17, 2024 4:04 pm
structural optimization of monolayer

Last post by alexey.tal « Tue Jan 16, 2024 2:54 pm
Replies: 5
by liaqat_ali » Tue Jan 16, 2024 1:31 pm

5 Replies

27199 Views

Last post by alexey.tal
Tue Jan 16, 2024 2:54 pm
Stuck in 'Refit' Mode: VASP ML Force Field Issue with Triclinic Geometries

Last post by ferenc_karsai « Thu Dec 28, 2023 10:04 am
Replies: 5
by dantasqu » Wed Oct 04, 2023 5:52 am

5 Replies

39064 Views

Last post by ferenc_karsai
Thu Dec 28, 2023 10:04 am
Modified Ta PAW potential to calculate accurate EFGs

Last post by CrimsonFirebird « Tue Dec 19, 2023 1:08 am
Replies: 6
by knlausch » Tue May 09, 2023 11:23 am

6 Replies

33314 Views

Last post by CrimsonFirebird
Tue Dec 19, 2023 1:08 am
DFT-1/2 and DFT-1/4

Last post by fabien_tran1 « Fri Dec 15, 2023 9:46 pm
Replies: 1
by rishikanta_m » Tue Dec 12, 2023 4:36 pm

1 Replies

16248 Views

Last post by fabien_tran1
Fri Dec 15, 2023 9:46 pm
Is it worth it to buy a Mac Studio mainly for the VASP calculations?

Last post by jonathan_lahnsteiner2 « Fri Dec 15, 2023 8:50 am
Replies: 1
by duo_wang1 » Wed Dec 06, 2023 11:38 am

1 Replies

19125 Views

Last post by jonathan_lahnsteiner2
Fri Dec 15, 2023 8:50 am
Calculation problem of body-centered cubic uranium

Last post by jonathan_lahnsteiner2 « Fri Dec 15, 2023 8:45 am
Replies: 3
by quanfu_han » Thu Dec 14, 2023 12:51 pm

3 Replies

22618 Views

Last post by jonathan_lahnsteiner2
Fri Dec 15, 2023 8:45 am
Problem in calculations based on thermoelectrics

Last post by jonathan_lahnsteiner2 « Mon Dec 04, 2023 10:53 am
Replies: 1
by ybatraiuac@gmail.com » Mon Dec 04, 2023 9:46 am

1 Replies

18690 Views

Last post by jonathan_lahnsteiner2
Mon Dec 04, 2023 10:53 am
analyzing bands and orbitals after decomposition

Last post by marie-therese.huebsch « Tue Nov 28, 2023 8:24 am
Replies: 6
by marco_infantino » Wed Oct 25, 2023 3:33 pm

6 Replies

39739 Views

Last post by marie-therese.huebsch
Tue Nov 28, 2023 8:24 am
internal error : SETUP_PRIMITIVE_CELL

Last post by henrique_miranda « Thu Nov 16, 2023 4:30 pm
Replies: 1
by marco_infantino » Thu Nov 16, 2023 2:18 pm

1 Replies

16331 Views

Last post by henrique_miranda
Thu Nov 16, 2023 4:30 pm
How to add fermi level as vertical line in the density of state plot

Last post by henrique_miranda « Tue Nov 14, 2023 1:38 pm
Replies: 3
by marco_infantino » Thu Nov 09, 2023 5:04 pm

3 Replies

25832 Views

Last post by henrique_miranda
Tue Nov 14, 2023 1:38 pm
Significance of electron temperature (broadening)

Last post by henrique_miranda « Fri Nov 10, 2023 8:32 am
Replies: 1
by neha_kapila » Thu Nov 09, 2023 5:00 am

1 Replies

20625 Views

Last post by henrique_miranda
Fri Nov 10, 2023 8:32 am
appropriate LMAXMIX value for DFT+U calculations

Last post by pedro_melo « Mon Oct 16, 2023 12:31 pm
Replies: 3
by sophie_weber » Fri Jul 28, 2023 2:56 pm

3 Replies

39252 Views

Last post by pedro_melo
Mon Oct 16, 2023 12:31 pm
Problem in compiling Xcrysden in Fedora 36

Last post by martin.schlipf « Fri Oct 13, 2023 8:24 am
Replies: 1
by ybatraiuac@gmail.com » Fri Oct 13, 2023 6:45 am

1 Replies

23001 Views

Last post by martin.schlipf
Fri Oct 13, 2023 8:24 am
Continuing a HSE06 band structure calculation in time constrained HPC facility

Last post by alex « Wed Oct 04, 2023 2:03 pm
Replies: 8
by hatedark1 » Fri Jul 28, 2023 5:30 pm

8 Replies

99014 Views

Last post by alex
Wed Oct 04, 2023 2:03 pm
Changing parameters in RPA

Last post by kresse_georg « Wed Sep 20, 2023 6:57 am
Replies: 4
by sc_han » Sun Mar 05, 2023 5:04 pm

4 Replies

43112 Views

Last post by kresse_georg
Wed Sep 20, 2023 6:57 am
Inconsistency between Elastic Moduli Tensor Obtained from Theory and from VASP (IBRION=6)

Last post by juergen.furthmueller « Wed Sep 06, 2023 9:12 pm
Replies: 3
by Nishat Tasnim Hiramony » Fri Jul 21, 2023 7:18 am

3 Replies

50039 Views

Last post by juergen.furthmueller
Wed Sep 06, 2023 9:12 pm

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