Using VASP

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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

25940 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

17668 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

15842 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

16523 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

10193 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

9599 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

11293 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

9868 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

10276 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

41254 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

95907 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

71178 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

16928 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

98873 Views

Last post by manuel_engel1
Sat Feb 15, 2025 1:05 pm
Excessive memory use in FF training

Last post by manuel_engel1 « Fri Feb 14, 2025 10:09 pm
Replies: 1
by akretschmer » Fri Feb 14, 2025 2:33 pm

1 Replies

20771 Views

Last post by manuel_engel1
Fri Feb 14, 2025 10:09 pm
Preserving crystal space group

Last post by manuel_engel1 « Fri Feb 14, 2025 9:44 pm
Replies: 3
by leonardo_zicari » Thu Feb 13, 2025 5:00 pm

3 Replies

43560 Views

Last post by manuel_engel1
Fri Feb 14, 2025 9:44 pm
MP smearing - comparison between metallic systems

Last post by manuel_engel1 « Fri Feb 14, 2025 7:34 pm
Replies: 3
by william_watson » Fri Feb 14, 2025 10:44 am

3 Replies

33524 Views

Last post by manuel_engel1
Fri Feb 14, 2025 7:34 pm
example input file for lammps using VASP ML_FF

Last post by andreas.singraber « Fri Feb 14, 2025 3:32 pm
Replies: 5
by suojiang_zhang1 » Sat Feb 08, 2025 10:07 am

5 Replies

63514 Views

Last post by andreas.singraber
Fri Feb 14, 2025 3:32 pm
General question about using NELECT

Last post by manuel_engel1 « Fri Feb 14, 2025 1:51 pm
Replies: 4
by jess_white » Thu Feb 13, 2025 2:37 am

4 Replies

42333 Views

Last post by manuel_engel1
Fri Feb 14, 2025 1:51 pm
vasp machine learning force field run

Last post by manuel_engel1 « Fri Feb 14, 2025 11:42 am
Replies: 1
by jpg » Thu Feb 13, 2025 10:29 pm

1 Replies

14847 Views

Last post by manuel_engel1
Fri Feb 14, 2025 11:42 am

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