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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

52145 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

29496 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

32588 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

35783 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

30363 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

62087 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

26208 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

36400 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

29707 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

49619 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

29505 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

120926 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

54886 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

56394 Views

Last post by juergen.furthmueller
Wed Sep 06, 2023 9:12 pm
SCF is not converging even if dE goes below EDIFF.

Last post by manuel_engel1 « Tue Aug 22, 2023 6:57 pm
Replies: 1
by bikash.patra » Tue Aug 22, 2023 5:03 pm

1 Replies

40847 Views

Last post by manuel_engel1
Tue Aug 22, 2023 6:57 pm
InSb bandgap problem with MBJ including SOC

Last post by ralf_tonner1 « Mon Jul 31, 2023 9:31 am
Replies: 4
by ralf_tonner1 » Wed Jul 26, 2023 7:36 pm

4 Replies

60832 Views

Last post by ralf_tonner1
Mon Jul 31, 2023 9:31 am
Is Gibbs free energy same as total energy in VASP?

Last post by alex « Fri Jul 28, 2023 6:37 am
Replies: 1
by Seunghwan_Kwon » Thu Jul 27, 2023 8:47 am

1 Replies

39391 Views

Last post by alex
Fri Jul 28, 2023 6:37 am
Error regarding subspace rotation

Last post by alex « Fri Jul 28, 2023 6:34 am
Replies: 3
by subhomoy_gupta » Fri Jul 21, 2023 8:28 pm

3 Replies

47297 Views

Last post by alex
Fri Jul 28, 2023 6:34 am
Convergence issue in slab calculations with Zero-Kpointss

Last post by pedro_melo « Thu Jul 27, 2023 8:02 am
Replies: 1
by rishikanta_m » Thu Jul 27, 2023 4:55 am

1 Replies

38966 Views

Last post by pedro_melo
Thu Jul 27, 2023 8:02 am
Infrared (IR) intensity by VASP 6.3.2

Last post by manoj_wijesingha « Wed Jul 26, 2023 4:46 am
Replies: 2
by manoj_wijesingha » Mon Jul 17, 2023 2:21 pm

2 Replies

42513 Views

Last post by manoj_wijesingha
Wed Jul 26, 2023 4:46 am

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