Using VASP

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What should I do for ISMEAR warning

Last post by ferenc_karsai « Mon Mar 10, 2025 9:20 am
Replies: 1
by fakir_chand1 » Sat Mar 08, 2025 5:27 am

1 Replies

54248 Views

Last post by ferenc_karsai
Mon Mar 10, 2025 9:20 am
electric field having no effect on electronic band structure of material

Last post by fakir_chand1 « Sat Mar 08, 2025 5:18 am
Replies: 2
by fakir_chand1 » Sat Feb 08, 2025 5:35 am

2 Replies

75724 Views

Last post by fakir_chand1
Sat Mar 08, 2025 5:18 am
GW calculation memory failure

Last post by ferenc_karsai « Fri Mar 07, 2025 2:20 pm
Replies: 1
by alfonso_gallobueno » Thu Mar 06, 2025 11:59 am

1 Replies

48921 Views

Last post by ferenc_karsai
Fri Mar 07, 2025 2:20 pm
Different Fermi energies between GW and BSE

Last post by ferenc_karsai « Fri Mar 07, 2025 2:16 pm
Replies: 1
by nicholas_dimakis1 » Thu Mar 06, 2025 1:59 pm

1 Replies

49380 Views

Last post by ferenc_karsai
Fri Mar 07, 2025 2:16 pm
Issue with parallelization when calculating dielectric matrix

Last post by sophie_weber « Fri Mar 07, 2025 8:35 am
Replies: 2
by sophie_weber » Tue Mar 04, 2025 8:41 pm

2 Replies

62443 Views

Last post by sophie_weber
Fri Mar 07, 2025 8:35 am
B3LYP simulations for CNTs

Last post by manuel_engel1 « Thu Mar 06, 2025 10:41 pm
Replies: 16
by manas_pratap » Sat Feb 15, 2025 1:48 pm
1

2
16 Replies

502733 Views

Last post by manuel_engel1
Thu Mar 06, 2025 10:41 pm
Symmetry in molecular calculation

Last post by ferenc_karsai « Thu Mar 06, 2025 12:03 pm
Replies: 3
by daniela_herrera-molina » Mon Feb 24, 2025 2:27 pm

3 Replies

85748 Views

Last post by ferenc_karsai
Thu Mar 06, 2025 12:03 pm
calculating Hirschfeld charges

Last post by asrosen « Thu Mar 06, 2025 2:38 am
Replies: 2
by KWH » Tue Feb 25, 2025 11:34 pm

2 Replies

51261 Views

Last post by asrosen
Thu Mar 06, 2025 2:38 am
Running long ML-AIMD trajectories; memory limitations

Last post by kirk3141 « Wed Mar 05, 2025 10:03 pm
Replies: 4
by kirk3141 » Mon Mar 03, 2025 11:02 pm

4 Replies

89402 Views

Last post by kirk3141
Wed Mar 05, 2025 10:03 pm
Nose-Hoover thermostat; coupling only some atoms

Last post by ferenc_karsai « Wed Mar 05, 2025 11:18 am
Replies: 1
by kirk3141 » Wed Mar 05, 2025 3:19 am

1 Replies

36168 Views

Last post by ferenc_karsai
Wed Mar 05, 2025 11:18 am
Correct way to manually input a regular k-point mesh

Last post by hzyeumd « Mon Mar 03, 2025 2:57 pm
Replies: 2
by hzyeumd » Fri Feb 28, 2025 9:56 pm

2 Replies

67913 Views

Last post by hzyeumd
Mon Mar 03, 2025 2:57 pm
VASP Job Hangs

Last post by ahampel « Mon Mar 03, 2025 2:34 pm
Replies: 10
by franklin_goldsmith1 » Thu Jan 16, 2025 9:23 pm

10 Replies

159218 Views

Last post by ahampel
Mon Mar 03, 2025 2:34 pm
VASP 6.4.3 - multi-node GPU performance

Last post by manuel_engel1 « Mon Mar 03, 2025 8:34 am
Replies: 3
by leszek_nowakowski » Mon Feb 17, 2025 2:06 pm

3 Replies

70088 Views

Last post by manuel_engel1
Mon Mar 03, 2025 8:34 am
LEXCH tag in POTCAR

Last post by KWH « Sun Mar 02, 2025 3:37 am
Replies: 2
by KWH » Fri May 03, 2024 12:04 am

2 Replies

36018 Views

Last post by KWH
Sun Mar 02, 2025 3:37 am
NUPDOWN in spin polarized calculations

Last post by KWH « Sun Mar 02, 2025 3:33 am
Replies: 6
by KWH » Fri Aug 09, 2024 11:02 pm

6 Replies

59588 Views

Last post by KWH
Sun Mar 02, 2025 3:33 am
ISIF=8 with MDALGO=3 ?

Last post by kirk3141 « Fri Feb 28, 2025 1:42 pm
Replies: 5
by kirk3141 » Wed Feb 26, 2025 5:01 pm

5 Replies

110616 Views

Last post by kirk3141
Fri Feb 28, 2025 1:42 pm
ML_FF continuation run memory issues only for some phases

Last post by ferenc_karsai « Thu Feb 27, 2025 12:14 pm
Replies: 5
by akretschmer » Tue Feb 25, 2025 10:25 am

5 Replies

120397 Views

Last post by ferenc_karsai
Thu Feb 27, 2025 12:14 pm
ferroelectricity calculations using Wannier90

Last post by ferenc_karsai « Thu Feb 27, 2025 9:38 am
Replies: 1
by bakgenc » Wed Feb 26, 2025 3:47 pm

1 Replies

34038 Views

Last post by ferenc_karsai
Thu Feb 27, 2025 9:38 am
MLFF: Bayesian error spikes, RMSE jumps and Volume oscillation

Last post by Fermi1976 « Thu Feb 27, 2025 4:01 am
Replies: 2
by Fermi1976 » Sun Feb 09, 2025 3:50 am

2 Replies

47340 Views

Last post by Fermi1976
Thu Feb 27, 2025 4:01 am
small PSMAXN for meta-GGA

Last post by manuel_engel1 « Wed Feb 26, 2025 2:26 pm
Replies: 7
by burakgurlek » Wed Feb 19, 2025 9:59 pm

7 Replies

112370 Views

Last post by manuel_engel1
Wed Feb 26, 2025 2:26 pm

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