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Inquiry Regarding Band Gap Calculations of CsPbBr3

Last post by andreas.singraber « Wed Apr 03, 2024 8:33 am
Replies: 1
by rishikanta_m » Thu Mar 14, 2024 7:21 am

1 Replies

20864 Views

Last post by andreas.singraber
Wed Apr 03, 2024 8:33 am
Wrong PDOS with SOC

Last post by pedro_melo « Thu Mar 28, 2024 10:16 am
Replies: 6
by mukesh_jakhar » Mon Jul 17, 2023 3:52 pm

6 Replies

54005 Views

Last post by pedro_melo
Thu Mar 28, 2024 10:16 am
ionic potential method

Last post by martin.schlipf « Thu Mar 28, 2024 7:37 am
Replies: 1
by mohsen_mahmoudi » Wed Mar 27, 2024 6:33 pm

1 Replies

21791 Views

Last post by martin.schlipf
Thu Mar 28, 2024 7:37 am
G0W0 on top of PBE+SOC+U

Last post by alexey.tal « Thu Mar 07, 2024 10:29 am
Replies: 7
by hong_tang1 » Tue Jan 16, 2024 10:23 pm

7 Replies

41136 Views

Last post by alexey.tal
Thu Mar 07, 2024 10:29 am
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

21419 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

20914 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

32686 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

47835 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

32960 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

44998 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

39872 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

19883 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

22696 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

27012 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

22611 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

45671 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

20195 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

30292 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

24192 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

44146 Views

Last post by pedro_melo
Mon Oct 16, 2023 12:31 pm

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