Using VASP

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Correct total energy value

Last post by IBRAHIM « Tue Apr 05, 2022 11:19 pm
Replies: 2
by IBRAHIM » Thu Mar 31, 2022 1:32 am

2 Replies

4600 Views

Last post by IBRAHIM
Tue Apr 05, 2022 11:19 pm
frequency dependent dielectric job

Last post by merzuk.kaltak « Tue Apr 05, 2022 1:29 pm
Replies: 1
by valeria_butera » Mon Mar 28, 2022 3:06 pm

1 Replies

4390 Views

Last post by merzuk.kaltak
Tue Apr 05, 2022 1:29 pm
OSZICAR documetation misunderstanding

Last post by merzuk.kaltak « Mon Apr 04, 2022 9:37 am
Replies: 1
by olgert_dallakyan » Tue Mar 29, 2022 11:55 am

1 Replies

3902 Views

Last post by merzuk.kaltak
Mon Apr 04, 2022 9:37 am
Restart SCF with a large k-mesh

Last post by marie-therese.huebsch « Fri Apr 01, 2022 2:28 pm
Replies: 3
by pascal_boulet1 » Thu Mar 24, 2022 3:53 pm

3 Replies

6804 Views

Last post by marie-therese.huebsch
Fri Apr 01, 2022 2:28 pm
Some questions about the content of PROCAR file when using "LNONCOLLINEAR=.TRUE." option.

Last post by marie-therese.huebsch « Thu Mar 31, 2022 2:22 pm
Replies: 7
by hszhao.cn@gmail.com » Thu Mar 31, 2022 4:13 am

7 Replies

9684 Views

Last post by marie-therese.huebsch
Thu Mar 31, 2022 2:22 pm
When will the MLFF function be open

Last post by ungur.liviu « Thu Mar 31, 2022 6:29 am
Replies: 4
by weiyu_song1 » Tue Nov 09, 2021 6:34 am

4 Replies

15248 Views

Last post by ungur.liviu
Thu Mar 31, 2022 6:29 am
timing and accounting information

Last post by kdoblhoff « Wed Mar 30, 2022 12:17 pm
Replies: 2
by kdoblhoff » Mon Mar 28, 2022 1:10 pm

2 Replies

5411 Views

Last post by kdoblhoff
Wed Mar 30, 2022 12:17 pm
About the equation used by non-collinear electronic structure calculation.

Last post by marie-therese.huebsch « Wed Mar 30, 2022 11:40 am
Replies: 3
by hszhao.cn@gmail.com » Wed Mar 30, 2022 9:07 am

3 Replies

5206 Views

Last post by marie-therese.huebsch
Wed Mar 30, 2022 11:40 am
Error: VASP.5.4.4 with IBRION = 5 or 7

Last post by marie-therese.huebsch « Mon Mar 28, 2022 9:49 am
Replies: 1
by hong_tang1 » Tue Mar 22, 2022 5:05 am

1 Replies

4884 Views

Last post by marie-therese.huebsch
Mon Mar 28, 2022 9:49 am
Defintion HILLS_W

Last post by ferenc_karsai « Mon Mar 28, 2022 8:24 am
Replies: 1
by ole_nickel » Tue Mar 22, 2022 9:43 am

1 Replies

4060 Views

Last post by ferenc_karsai
Mon Mar 28, 2022 8:24 am
About the rotation matrices, especially the SU(2) spin rotation matrix used by vasp.

Last post by marie-therese.huebsch « Mon Mar 28, 2022 7:29 am
Replies: 4
by hszhao.cn@gmail.com » Wed Mar 09, 2022 2:40 am

4 Replies

8429 Views

Last post by marie-therese.huebsch
Mon Mar 28, 2022 7:29 am
How to Obtain Partial Correlation Function from XDATCAR

Last post by marie-therese.huebsch « Thu Mar 17, 2022 4:00 pm
Replies: 1
by rmz4ed » Mon Mar 14, 2022 5:35 pm

1 Replies

4707 Views

Last post by marie-therese.huebsch
Thu Mar 17, 2022 4:00 pm
WAVECAR and KPOINTS

Last post by IBRAHIM « Wed Mar 16, 2022 11:09 am
Replies: 2
by IBRAHIM » Wed Mar 16, 2022 9:58 am

2 Replies

4802 Views

Last post by IBRAHIM
Wed Mar 16, 2022 11:09 am
call to ZHEGV failed for constrained magnetism calculation

Last post by sophie_weber « Tue Mar 15, 2022 3:16 pm
Replies: 2
by sophie_weber » Wed Feb 23, 2022 5:13 pm

2 Replies

5619 Views

Last post by sophie_weber
Tue Mar 15, 2022 3:16 pm
POTCAR for H and He

Last post by aohara « Mon Mar 14, 2022 5:21 pm
Replies: 2
by gu301purdue » Tue Mar 08, 2022 6:20 pm

2 Replies

5974 Views

Last post by aohara
Mon Mar 14, 2022 5:21 pm
NKRED and bandstructure

Last post by IBRAHIM « Mon Mar 14, 2022 2:19 pm
Replies: 9
by IBRAHIM » Mon Mar 14, 2022 3:40 am

9 Replies

10876 Views

Last post by IBRAHIM
Mon Mar 14, 2022 2:19 pm
Energy inconsistency in the on-the-fly machine learning process

Last post by ferenc_karsai « Mon Mar 14, 2022 7:24 am
Replies: 8
by Yicheng » Fri Mar 04, 2022 8:45 am

8 Replies

11200 Views

Last post by ferenc_karsai
Mon Mar 14, 2022 7:24 am
Not running for IPA and RPA test OUTCAR, no process for OSZICAR

Last post by qiqi025 « Thu Mar 10, 2022 2:23 pm
Replies: 4
by qiqi025 » Mon Mar 07, 2022 3:52 pm

4 Replies

7299 Views

Last post by qiqi025
Thu Mar 10, 2022 2:23 pm
Run vasp parallelly but call wannier90 library serially from within one vasp calculation.

Last post by marie-therese.huebsch « Tue Mar 08, 2022 6:48 am
Replies: 3
by hszhao.cn@gmail.com » Sun Mar 06, 2022 8:36 am

3 Replies

7227 Views

Last post by marie-therese.huebsch
Tue Mar 08, 2022 6:48 am
LSCDM method and w90?

Last post by ferenc_karsai « Wed Mar 02, 2022 6:50 am
Replies: 2
by michaela._fechner » Tue Mar 01, 2022 8:28 am

2 Replies

5394 Views

Last post by ferenc_karsai
Wed Mar 02, 2022 6:50 am

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