Using VASP

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Last post by admin « Mon Sep 24, 2018 1:44 pm

by admin » Mon Sep 24, 2018 1:44 pm

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Crash during TD-DFT calculation

Last post by christopher_sheldon1 « Wed Jul 30, 2025 9:56 am
Replies: 3
by jake_burner1 » Mon Jul 21, 2025 1:41 pm

3 Replies

7299 Views

Last post by christopher_sheldon1
Wed Jul 30, 2025 9:56 am
Electron-phonon coupling and phonon calculation for SOC+U system

Last post by ahampel « Wed Jul 30, 2025 9:39 am
Replies: 1
by yujia_teng » Wed Jul 30, 2025 3:34 am

1 Replies

287 Views

Last post by ahampel
Wed Jul 30, 2025 9:39 am
problem with wannier calculation

Last post by jpg « Tue Jul 29, 2025 4:40 pm
Replies: 2
by jpg » Fri Jul 11, 2025 6:06 pm

2 Replies

29332 Views

Last post by jpg
Tue Jul 29, 2025 4:40 pm
Projected density of states is greater than total

Last post by alexander_duong « Tue Jul 29, 2025 3:04 pm
Replies: 5
by alexander_duong » Fri May 16, 2025 6:00 pm

5 Replies

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Last post by alexander_duong
Tue Jul 29, 2025 3:04 pm
Using Vasp as calculator in ASE

Last post by christopher_sheldon1 « Tue Jul 29, 2025 1:54 pm
Replies: 3
by karol_kawka » Fri Jul 18, 2025 9:30 am

3 Replies

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Last post by christopher_sheldon1
Tue Jul 29, 2025 1:54 pm
strange fluctuation in PBE0 convergence

Last post by jasius « Tue Jul 29, 2025 10:43 am
Replies: 31
by jasius » Fri Jul 11, 2025 8:26 am
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31 Replies

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Last post by jasius
Tue Jul 29, 2025 10:43 am
Performance of Electron-Phonon Calculation for Primitive Cell

Last post by christopher_sheldon1 « Tue Jul 29, 2025 8:45 am
Replies: 3
by jiong_yang1 » Thu Jul 24, 2025 7:02 am

3 Replies

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Last post by christopher_sheldon1
Tue Jul 29, 2025 8:45 am
PBEsol+IVDW=20

Last post by christopher_sheldon1 « Mon Jul 28, 2025 8:15 am
Replies: 1
by Fermi1976 » Fri Jul 25, 2025 9:19 pm

1 Replies

378 Views

Last post by christopher_sheldon1
Mon Jul 28, 2025 8:15 am
Optimizing GPU VASP parameters for larger systems and multi-node scaling

Last post by christopher_sheldon1 « Mon Jul 28, 2025 7:43 am
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by karianaandrea_morenosader » Thu Jul 24, 2025 9:41 pm

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Last post by christopher_sheldon1
Mon Jul 28, 2025 7:43 am
changing POMASS in POTCAR

Last post by christopher_sheldon1 « Fri Jul 25, 2025 10:17 am
Replies: 7
by pooja_goddard1 » Wed Jul 23, 2025 7:55 am

7 Replies

5886 Views

Last post by christopher_sheldon1
Fri Jul 25, 2025 10:17 am
Total HSE06 DOS does not include f-states

Last post by andreas.singraber « Fri Jul 25, 2025 9:37 am
Replies: 19
by ronald_cohen » Wed Jul 02, 2025 6:18 pm
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2
19 Replies

81868 Views

Last post by andreas.singraber
Fri Jul 25, 2025 9:37 am
vasp neb optimization

Last post by jpg « Thu Jul 24, 2025 10:30 pm
Replies: 2
by jpg » Sat Jul 05, 2025 8:54 pm

2 Replies

27974 Views

Last post by jpg
Thu Jul 24, 2025 10:30 pm
convergence problem

Last post by christopher_sheldon1 « Thu Jul 24, 2025 1:24 pm
Replies: 1
by serenity_3 » Tue Jul 22, 2025 5:02 pm

1 Replies

2995 Views

Last post by christopher_sheldon1
Thu Jul 24, 2025 1:24 pm
Issues about LKPROJ tag

Last post by andreas.singraber « Thu Jul 24, 2025 1:20 pm
Replies: 6
by yujia_teng » Thu Jul 03, 2025 3:01 am

6 Replies

36683 Views

Last post by andreas.singraber
Thu Jul 24, 2025 1:20 pm
GPU acceleration in electron-phonon renormalization calculation of VASP 6.5.1

Last post by christopher_sheldon1 « Wed Jul 23, 2025 8:12 am
Replies: 4
by jiong_yang1 » Mon Jul 21, 2025 11:52 am

4 Replies

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Last post by christopher_sheldon1
Wed Jul 23, 2025 8:12 am
Reporting of forces before D3(BJ) correction

Last post by christopher_sheldon1 « Mon Jul 21, 2025 12:04 pm
Replies: 1
by asrosen » Sun Jul 20, 2025 4:05 am

1 Replies

2522 Views

Last post by christopher_sheldon1
Mon Jul 21, 2025 12:04 pm
GPU Job Fails Unless INCAR is Symlinked from NFS Instead of Lustre

Last post by christopher_sheldon1 « Mon Jul 21, 2025 11:34 am
Replies: 3
by Zhiyuan Yin » Thu Jul 17, 2025 7:30 am

3 Replies

10589 Views

Last post by christopher_sheldon1
Mon Jul 21, 2025 11:34 am
The unit of text written velocity file in vasp.6.5

Last post by andreas.singraber « Thu Jul 17, 2025 11:40 am
Replies: 5
by jiong_yang1 » Wed Jul 02, 2025 11:53 pm

5 Replies

45406 Views

Last post by andreas.singraber
Thu Jul 17, 2025 11:40 am
VCA setup

Last post by andreas.singraber « Thu Jul 17, 2025 10:10 am
Replies: 7
by musanna_galib » Thu Jul 03, 2025 11:39 pm

7 Replies

64270 Views

Last post by andreas.singraber
Thu Jul 17, 2025 10:10 am

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