Using VASP

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Convergence issues with CI-NEB/NEB calculation for alloy system in VASP

Last post by ahampel « Thu Feb 20, 2025 11:36 am
Replies: 6
by hl94vul3h6 » Wed Jan 22, 2025 10:18 pm

6 Replies

41199 Views

Last post by ahampel
Thu Feb 20, 2025 11:36 am
No change using BEXT with noncollinear calculations

Last post by michelsassi « Wed Feb 19, 2025 7:49 pm
Replies: 4
by wladerer » Sat Oct 19, 2024 4:42 am

4 Replies

24392 Views

Last post by michelsassi
Wed Feb 19, 2025 7:49 pm
LATTICE_CONSTRAINTS & IBRION = 3

Last post by reza_namakian1 « Wed Feb 19, 2025 4:15 pm
Replies: 3
by reza_namakian1 » Fri Feb 14, 2025 10:29 pm

3 Replies

44967 Views

Last post by reza_namakian1
Wed Feb 19, 2025 4:15 pm
machine learning MD caused the silicon structure to fall apart

Last post by ahampel « Wed Feb 19, 2025 1:13 pm
Replies: 5
by yina_huang » Sun Jan 26, 2025 2:07 pm

5 Replies

48306 Views

Last post by ahampel
Wed Feb 19, 2025 1:13 pm
band-structure using external electric field

Last post by ahampel « Wed Feb 19, 2025 1:08 pm
Replies: 2
by fahmida_fakhera » Fri Jan 17, 2025 7:50 am

2 Replies

18321 Views

Last post by ahampel
Wed Feb 19, 2025 1:08 pm
Ionised Adatoms for Slabs

Last post by manuel_engel1 « Wed Feb 19, 2025 12:26 pm
Replies: 4
by mwuensch » Wed Feb 12, 2025 8:13 pm

4 Replies

46382 Views

Last post by manuel_engel1
Wed Feb 19, 2025 12:26 pm
Partial occupancy of atom in a crystal structure

Last post by ahampel « Wed Feb 19, 2025 8:42 am
Replies: 4
by tasdiquearman » Mon Jan 20, 2025 5:14 am

4 Replies

25306 Views

Last post by ahampel
Wed Feb 19, 2025 8:42 am
Electronic scf in first ionic relaxation step not converging

Last post by support_vasp « Tue Feb 18, 2025 12:57 pm
Replies: 1
by leostorm10 » Sat Nov 01, 2014 8:00 am

1 Replies

17486 Views

Last post by support_vasp
Tue Feb 18, 2025 12:57 pm
Fermi energy for one composite system

Last post by support_vasp « Tue Feb 18, 2025 12:54 pm
Replies: 1
by vaspfonda » Wed Apr 29, 2015 7:03 am

1 Replies

15622 Views

Last post by support_vasp
Tue Feb 18, 2025 12:54 pm
LOCPOT, nonlocal part

Last post by support_vasp « Tue Feb 18, 2025 12:51 pm
Replies: 1
by alpha » Sun May 03, 2015 11:55 pm

1 Replies

16315 Views

Last post by support_vasp
Tue Feb 18, 2025 12:51 pm
mix the charge density and density matrix separately

Last post by support_vasp « Tue Feb 18, 2025 12:51 pm
Replies: 1
by umklapp_sai » Thu May 14, 2015 10:20 pm

1 Replies

9974 Views

Last post by support_vasp
Tue Feb 18, 2025 12:51 pm
what is wrong with vaspwiki and example page link

Last post by support_vasp « Tue Feb 18, 2025 12:50 pm
Replies: 1
by M Dave » Mon May 18, 2015 2:06 pm

1 Replies

9406 Views

Last post by support_vasp
Tue Feb 18, 2025 12:50 pm
How to Calculate Inverse Participation Ratio

Last post by support_vasp « Tue Feb 18, 2025 12:45 pm
Replies: 1
by aruth » Mon May 18, 2015 10:15 pm

1 Replies

11033 Views

Last post by support_vasp
Tue Feb 18, 2025 12:45 pm
How to align the HSE and PBE average potentials

Last post by support_vasp « Tue Feb 18, 2025 12:44 pm
Replies: 1
by eariel99 » Thu May 21, 2015 5:13 pm

1 Replies

9672 Views

Last post by support_vasp
Tue Feb 18, 2025 12:44 pm
Band crossing in MD

Last post by support_vasp « Tue Feb 18, 2025 12:43 pm
Replies: 1
by tfrankcombe » Mon May 15, 2017 2:33 am

1 Replies

10087 Views

Last post by support_vasp
Tue Feb 18, 2025 12:43 pm
forces in finite-temperature RPA

Last post by merzuk.kaltak « Tue Feb 18, 2025 10:19 am
Replies: 3
by shixubenjamin1 » Fri Feb 14, 2025 11:19 am

3 Replies

40996 Views

Last post by merzuk.kaltak
Tue Feb 18, 2025 10:19 am
D3 with elements past plutonium

Last post by fabien_tran1 « Tue Feb 18, 2025 9:09 am
Replies: 8
by benjamin_atkinson1 » Thu Jan 30, 2025 3:24 am

8 Replies

95605 Views

Last post by fabien_tran1
Tue Feb 18, 2025 9:09 am
Clarification on energy/electric enthalpy in Berry phase calculation

Last post by cyrusyc « Tue Feb 18, 2025 7:32 am
Replies: 4
by cyrusyc » Thu Feb 13, 2025 6:03 pm

4 Replies

70900 Views

Last post by cyrusyc
Tue Feb 18, 2025 7:32 am
ferroelectric calculations and LCALCPOL = .TRUE. tag

Last post by manuel_engel1 « Mon Feb 17, 2025 1:09 pm
Replies: 1
by bakgenc » Mon Feb 17, 2025 11:35 am

1 Replies

16711 Views

Last post by manuel_engel1
Mon Feb 17, 2025 1:09 pm
Trouble with STM simulations

Last post by manuel_engel1 « Sat Feb 15, 2025 1:05 pm
Replies: 5
by Jianguo Si » Wed Feb 12, 2025 8:41 am

5 Replies

98559 Views

Last post by manuel_engel1
Sat Feb 15, 2025 1:05 pm

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