Using VASP

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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

5257 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

9056 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

9705 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

6105 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

5960 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

4631 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

5584 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

6561 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

7657 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

3867 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

20089 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

4623 Views

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

Last post by ferenc_karsai « Thu Feb 17, 2022 10:27 am
Replies: 7
by omerelmutasim_elfaki » Mon Feb 14, 2022 1:18 pm

7 Replies

7124 Views

Last post by ferenc_karsai
Thu Feb 17, 2022 10:27 am
Quick question on selective dynamics

Last post by ferenc_karsai « Wed Feb 16, 2022 7:44 am
Replies: 3
by richard_kang » Mon Feb 14, 2022 1:28 am

3 Replies

4910 Views

Last post by ferenc_karsai
Wed Feb 16, 2022 7:44 am
EDIFFG convergence problem

Last post by ferenc_karsai « Tue Feb 15, 2022 9:27 am
Replies: 3
by musanna_galib » Sat Feb 12, 2022 6:16 pm

3 Replies

4963 Views

Last post by ferenc_karsai
Tue Feb 15, 2022 9:27 am
Dielectric properties

Last post by IBRAHIM « Tue Feb 15, 2022 2:31 am
Replies: 6
by IBRAHIM » Mon Feb 07, 2022 1:51 am

6 Replies

7729 Views

Last post by IBRAHIM
Tue Feb 15, 2022 2:31 am
Total electronic energy

Last post by Robert « Thu Feb 10, 2022 3:22 pm
Replies: 4
by Robert » Wed Jan 26, 2022 9:44 am

4 Replies

5919 Views

Last post by Robert
Thu Feb 10, 2022 3:22 pm
Deviation of Equation of State from external pressure

Last post by ferenc_karsai « Wed Feb 09, 2022 3:17 pm
Replies: 1
by gavin_woolman » Tue Feb 08, 2022 9:29 pm

1 Replies

4155 Views

Last post by ferenc_karsai
Wed Feb 09, 2022 3:17 pm
Why LWAVE not writing WAVECAR file

Last post by SKM « Tue Feb 08, 2022 2:30 am
Replies: 4
by SKM » Tue Feb 01, 2022 12:39 pm

4 Replies

7123 Views

Last post by SKM
Tue Feb 08, 2022 2:30 am
spin polarized interband and intraband permittivity

Last post by alexey.tal « Mon Feb 07, 2022 10:51 am
Replies: 3
by chandan_kumarvishwakarma1 » Sat Jan 29, 2022 11:00 am

3 Replies

5548 Views

Last post by alexey.tal
Mon Feb 07, 2022 10:51 am

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