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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

29049 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

55845 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

25332 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

35362 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

28868 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

48316 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

28696 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

111910 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

50985 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

55478 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

40057 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

59763 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

38624 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

46092 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

38242 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

41725 Views

Last post by manoj_wijesingha
Wed Jul 26, 2023 4:46 am
How to calculate electronic susceptibility X(q,w)

Last post by pedro_melo « Mon Jul 24, 2023 9:36 am
Replies: 1
by asif_ali28 » Fri Jul 21, 2023 4:45 pm

1 Replies

33157 Views

Last post by pedro_melo
Mon Jul 24, 2023 9:36 am
Densiy of states at Fermi level

Last post by pedro_melo « Fri Jul 21, 2023 11:48 am
Replies: 1
by william_watson » Wed Jul 19, 2023 3:55 pm

1 Replies

31149 Views

Last post by pedro_melo
Fri Jul 21, 2023 11:48 am
gamma-only calculation shows HOMO/LUMO at a different location of the 1st BZ?

Last post by pedro_melo « Fri Jul 21, 2023 11:43 am
Replies: 1
by awang95 » Wed Jul 19, 2023 5:46 pm

1 Replies

31670 Views

Last post by pedro_melo
Fri Jul 21, 2023 11:43 am
Getting a fully relaxed or optimized result

Last post by fabien_tran1 « Fri Jun 23, 2023 8:21 pm
Replies: 5
by subhomoy_gupta » Thu Jun 22, 2023 5:59 pm

5 Replies

36662 Views

Last post by fabien_tran1
Fri Jun 23, 2023 8:21 pm

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