Using VASP

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velocity operator

Last post by henrique_miranda « Thu Oct 01, 2020 7:39 am
Replies: 1
by xiaoming_wang » Wed Sep 09, 2020 9:21 am

1 Replies

2774 Views

Last post by henrique_miranda
Thu Oct 01, 2020 7:39 am
BORN EFFECTIVE CHARGES

Last post by wwlphys « Wed Sep 30, 2020 11:35 am
Replies: 2
by wwlphys » Tue Sep 29, 2020 9:44 am

2 Replies

3016 Views

Last post by wwlphys
Wed Sep 30, 2020 11:35 am
Data extraction from DOS-DOSCAR

Last post by merzuk.kaltak « Wed Sep 23, 2020 7:41 am
Replies: 1
by madhu_menon2 » Mon Sep 14, 2020 1:58 pm

1 Replies

2974 Views

Last post by merzuk.kaltak
Wed Sep 23, 2020 7:41 am
Elastic constant of calculation for 2D materials

Last post by mahbub_islam « Tue Sep 22, 2020 2:14 pm
Replies: 2
by mahbub_islam » Wed Aug 12, 2020 11:56 am

2 Replies

3788 Views

Last post by mahbub_islam
Tue Sep 22, 2020 2:14 pm
VASP NPT Molecular Dynamics

Last post by ferenc_karsai « Mon Sep 14, 2020 8:26 am
Replies: 4
by Hrishit Banerjee » Fri Oct 04, 2013 4:06 pm

4 Replies

8947 Views

Last post by ferenc_karsai
Mon Sep 14, 2020 8:26 am
Calculating XAS and XMCD spectra

Last post by ferenc_karsai « Mon Sep 14, 2020 8:14 am
Replies: 1
by ravi_yadav » Mon Sep 07, 2020 2:28 pm

1 Replies

2545 Views

Last post by ferenc_karsai
Mon Sep 14, 2020 8:14 am
Low scaling GW with non-collinear spin calculations

Last post by merzuk.kaltak « Mon Sep 14, 2020 7:35 am
Replies: 3
by bo_peng » Thu Sep 10, 2020 12:14 pm

3 Replies

3326 Views

Last post by merzuk.kaltak
Mon Sep 14, 2020 7:35 am
Problem with GW0

Last post by asaaravindh2019 « Sun Sep 13, 2020 11:03 am
Replies: 2
by asaaravindh2019 » Wed Sep 02, 2020 8:36 am

2 Replies

3049 Views

Last post by asaaravindh2019
Sun Sep 13, 2020 11:03 am
How do I perform low scaling GW calculations in the presence of spin-orbit coupling?

Last post by merzuk.kaltak « Fri Sep 11, 2020 11:43 am
Replies: 1
by bo_peng » Thu Sep 10, 2020 12:20 pm

1 Replies

2528 Views

Last post by merzuk.kaltak
Fri Sep 11, 2020 11:43 am
About "dE" in "OSZICAR"

Last post by dorisV « Mon Sep 07, 2020 9:53 am
Replies: 5
by zhaoru_sun1 » Tue Aug 25, 2020 1:50 am

5 Replies

4288 Views

Last post by dorisV
Mon Sep 07, 2020 9:53 am
how to display hided numbers in OUTCAR of RPA calc

Last post by zwangdtu « Wed Sep 02, 2020 9:10 pm
Replies: 2
by zwangdtu » Wed Sep 02, 2020 8:25 am

2 Replies

2908 Views

Last post by zwangdtu
Wed Sep 02, 2020 9:10 pm
regarding static dielectric constant

Last post by merzuk.kaltak « Tue Sep 01, 2020 7:50 am
Replies: 1
by sdeepmanav » Fri Aug 28, 2020 10:11 am

1 Replies

2441 Views

Last post by merzuk.kaltak
Tue Sep 01, 2020 7:50 am
how to combine PBE+U and GW approximation (G0W0)

Last post by merzuk.kaltak « Tue Aug 25, 2020 1:29 pm
Replies: 1
by alekos » Thu Sep 26, 2019 1:22 am

1 Replies

2935 Views

Last post by merzuk.kaltak
Tue Aug 25, 2020 1:29 pm
How can I get REAL DIELECTRIC FUNCTION with frequency(E(ev)) by 0.01ev step?

Last post by merzuk.kaltak « Tue Aug 25, 2020 1:19 pm
Replies: 1
by stshcs » Sat Dec 14, 2019 1:43 am

1 Replies

2726 Views

Last post by merzuk.kaltak
Tue Aug 25, 2020 1:19 pm
[Suggestion] Sign convention using LCALCPOL

Last post by merzuk.kaltak « Tue Aug 25, 2020 1:15 pm
Replies: 1
by chengcheng_xiao1 » Sun Jan 05, 2020 11:53 pm

1 Replies

2704 Views

Last post by merzuk.kaltak
Tue Aug 25, 2020 1:15 pm
Calculation of g(F) and g(S)

Last post by merzuk.kaltak « Tue Aug 25, 2020 10:23 am
Replies: 1
by egilsk » Wed Apr 15, 2020 1:53 pm

1 Replies

3032 Views

Last post by merzuk.kaltak
Tue Aug 25, 2020 10:23 am
Ionic Relaxation getting stuck in local minima

Last post by merzuk.kaltak « Tue Aug 25, 2020 10:22 am
Replies: 1
by heisen » Thu Apr 30, 2020 1:43 pm

1 Replies

3035 Views

Last post by merzuk.kaltak
Tue Aug 25, 2020 10:22 am
VASP Forces. How are they calculated? Where to look?

Last post by merzuk.kaltak « Tue Aug 25, 2020 10:17 am
Replies: 1
by vasilii » Thu May 07, 2020 11:14 pm

1 Replies

3010 Views

Last post by merzuk.kaltak
Tue Aug 25, 2020 10:17 am
The factors related to formation energy

Last post by merzuk.kaltak « Tue Aug 25, 2020 9:01 am
Replies: 1
by zhaoru_sun1 » Tue Aug 25, 2020 6:29 am

1 Replies

2256 Views

Last post by merzuk.kaltak
Tue Aug 25, 2020 9:01 am
spurious shifts in LOCPOT via LVHAR

Last post by taishan@mit.edu « Fri Aug 21, 2020 3:16 pm
Replies: 9
by taishan@mit.edu » Mon Aug 17, 2020 6:41 pm

9 Replies

5741 Views

Last post by taishan@mit.edu
Fri Aug 21, 2020 3:16 pm

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