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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

24998 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

32607 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

20593 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

22582 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

23780 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

21196 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

18673 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

16541 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

16443 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

15876 Views

Last post by fabien_tran1
Fri Jun 23, 2023 8:21 pm
MDALGO in INCAR for AIMD

Last post by marie-therese.huebsch « Tue Jun 13, 2023 8:42 am
Replies: 3
by exk301 » Sat Jun 10, 2023 7:38 pm

3 Replies

11443 Views

Last post by marie-therese.huebsch
Tue Jun 13, 2023 8:42 am
How we can obtain the entropy (TS) and the potential value (U) to get Gibbs free energy

Last post by manoj_wijesingha « Wed Jun 07, 2023 1:48 pm
Replies: 7
by manoj_wijesingha » Sun Jun 04, 2023 4:22 am

7 Replies

18447 Views

Last post by manoj_wijesingha
Wed Jun 07, 2023 1:48 pm
Final spin state in a spin-polarized SCF calculations

Last post by pascal_boulet1 « Wed May 24, 2023 12:42 pm
Replies: 2
by pascal_boulet1 » Tue Apr 18, 2023 3:53 pm

2 Replies

9923 Views

Last post by pascal_boulet1
Wed May 24, 2023 12:42 pm
Density of states (DOS) Nickel

Last post by msaad22@uic.edu « Mon May 22, 2023 6:22 am
Replies: 2
by msaad22@uic.edu » Wed Apr 05, 2023 7:07 am

2 Replies

10030 Views

Last post by msaad22@uic.edu
Mon May 22, 2023 6:22 am
How to download POTCAR_File

Last post by andreas.singraber « Fri May 19, 2023 12:28 pm
Replies: 6
by Sherif_Yehia1 » Mon Apr 03, 2023 10:54 pm

6 Replies

17293 Views

Last post by andreas.singraber
Fri May 19, 2023 12:28 pm
Pseudopotentials Use for to get specific charge of atom

Last post by merzuk.kaltak « Mon May 08, 2023 7:57 am
Replies: 1
by SKM » Sat May 06, 2023 11:29 am

1 Replies

8364 Views

Last post by merzuk.kaltak
Mon May 08, 2023 7:57 am
can we restart one-shot GW calculation

Last post by asif_ali28 « Tue Apr 11, 2023 4:40 pm
Replies: 5
by asif_ali28 » Sun Apr 02, 2023 4:01 pm

5 Replies

12648 Views

Last post by asif_ali28
Tue Apr 11, 2023 4:40 pm
Wrong density of states

Last post by musanna_galib « Mon Apr 03, 2023 1:26 am
Replies: 2
by musanna_galib » Wed Mar 22, 2023 5:30 am

2 Replies

9311 Views

Last post by musanna_galib
Mon Apr 03, 2023 1:26 am
Removing POTCAR

Last post by pedro_melo « Thu Mar 09, 2023 10:00 am
Replies: 1
by hanwen_jin » Thu Mar 09, 2023 1:20 am

1 Replies

8169 Views

Last post by pedro_melo
Thu Mar 09, 2023 10:00 am
Embedding Calculations

Last post by martin.schlipf « Tue Feb 07, 2023 3:01 pm
Replies: 4
by elena_kolodzeiski » Wed Jan 25, 2023 1:14 pm

4 Replies

23867 Views

Last post by martin.schlipf
Tue Feb 07, 2023 3:01 pm

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