Using VASP

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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

5153 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

4979 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

4599 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

3919 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

8144 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

4506 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

4631 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

5380 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

5792 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

10187 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

10797 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

6800 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

6608 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

5164 Views

Last post by ferenc_karsai
Wed Mar 02, 2022 6:50 am
Cauchy stress tensor calculation

Last post by ferenc_karsai « Tue Mar 01, 2022 7:09 am
Replies: 3
by musanna_galib » Fri Feb 25, 2022 8:02 pm

3 Replies

6508 Views

Last post by ferenc_karsai
Tue Mar 01, 2022 7:09 am
GW band structure

Last post by wwlphys « Mon Feb 28, 2022 10:32 am
Replies: 4
by wwlphys » Sun Feb 13, 2022 6:25 am

4 Replies

7366 Views

Last post by wwlphys
Mon Feb 28, 2022 10:32 am
how to manually generate the ML_AB file

Last post by ferenc_karsai « Fri Feb 25, 2022 8:16 am
Replies: 5
by Qiuju Zhang » Mon Feb 21, 2022 4:12 am

5 Replies

8541 Views

Last post by ferenc_karsai
Fri Feb 25, 2022 8:16 am
Problems with ALGO = CHI step

Last post by ferenc_karsai « Wed Feb 23, 2022 10:47 am
Replies: 1
by nicholas_dimakis1 » Mon Feb 07, 2022 2:30 am

1 Replies

4318 Views

Last post by ferenc_karsai
Wed Feb 23, 2022 10:47 am
Large number of bands using OpenACC GPU port

Last post by Dankomaister « Wed Feb 23, 2022 6:31 am
Replies: 14
by jbackman » Fri Jan 28, 2022 12:14 pm

14 Replies

21587 Views

Last post by Dankomaister
Wed Feb 23, 2022 6:31 am
Variation in Magnetic Moments depending on Supercell Size

Last post by marie-therese.huebsch « Tue Feb 22, 2022 12:05 pm
Replies: 2
by mdh1992 » Mon Feb 21, 2022 1:13 pm

2 Replies

5237 Views

Last post by marie-therese.huebsch
Tue Feb 22, 2022 12:05 pm

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