Using VASP

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potpaw_PBE for Zr

Last post by law5son « Thu Jun 11, 2020 1:21 am
Replies: 4
by butterfly » Thu Nov 17, 2011 5:50 pm

4 Replies

8771 Views

Last post by law5son
Thu Jun 11, 2020 1:21 am
Multipole Correction for Adsorption Energies of Charged Molecules

Last post by ferenc_karsai « Wed Jun 10, 2020 11:05 am
Replies: 2
by oliver_conquest » Mon Jun 08, 2020 11:11 am

2 Replies

5215 Views

Last post by ferenc_karsai
Wed Jun 10, 2020 11:05 am
Pseudopotential of Cerium (Ce)

Last post by fujisaki_takaya1 « Fri Jun 05, 2020 8:44 am
Replies: 2
by fujisaki_takaya1 » Thu May 21, 2020 2:50 am

2 Replies

6161 Views

Last post by fujisaki_takaya1
Fri Jun 05, 2020 8:44 am
Efficiency of the TPSSh Functional

Last post by oliver_conquest « Mon Jun 01, 2020 9:51 am
Replies: 3
by oliver_conquest » Mon May 25, 2020 7:16 am

3 Replies

6189 Views

Last post by oliver_conquest
Mon Jun 01, 2020 9:51 am
structure of potcat file

Last post by ferenc_karsai « Tue May 26, 2020 6:38 am
Replies: 1
by KWH » Mon May 04, 2020 5:47 pm

1 Replies

4173 Views

Last post by ferenc_karsai
Tue May 26, 2020 6:38 am
exciton wave functions

Last post by deyan_mihaylov2 « Wed May 20, 2020 2:26 am
Replies: 3
by cakir » Thu Jun 05, 2014 12:00 pm

3 Replies

6075 Views

Last post by deyan_mihaylov2
Wed May 20, 2020 2:26 am
MD-simulations

Last post by ferenc_karsai « Wed May 13, 2020 12:19 pm
Replies: 1
by Dragonling » Mon Apr 20, 2020 7:54 pm

1 Replies

4432 Views

Last post by ferenc_karsai
Wed May 13, 2020 12:19 pm
Orbitals calculation in MD-simulations

Last post by merzuk.kaltak « Mon Mar 30, 2020 12:56 pm
Replies: 3
by Dragonling » Tue Mar 24, 2020 5:27 pm

3 Replies

5545 Views

Last post by merzuk.kaltak
Mon Mar 30, 2020 12:56 pm
"Planned" vs "present" VASP6 features, automatic params for hybrid functionals

Last post by merzuk.kaltak « Mon Mar 30, 2020 12:48 pm
Replies: 1
by mkhorton » Fri Feb 07, 2020 12:35 am

1 Replies

4188 Views

Last post by merzuk.kaltak
Mon Mar 30, 2020 12:48 pm
vasp/5.5.4-omc submission script

Last post by merzuk.kaltak « Mon Mar 30, 2020 9:44 am
Replies: 1
by nicola_zagni » Wed Mar 11, 2020 1:07 pm

1 Replies

5023 Views

Last post by merzuk.kaltak
Mon Mar 30, 2020 9:44 am
AFM and magnetic constraint

Last post by merzuk.kaltak « Mon Mar 30, 2020 9:38 am
Replies: 1
by chandani_nandadasa1 » Sun Mar 29, 2020 8:55 pm

1 Replies

3995 Views

Last post by merzuk.kaltak
Mon Mar 30, 2020 9:38 am
Unit in CVTOT

Last post by merzuk.kaltak « Mon Mar 30, 2020 9:36 am
Replies: 1
by leo_ma55 » Thu Mar 12, 2020 10:41 am

1 Replies

3955 Views

Last post by merzuk.kaltak
Mon Mar 30, 2020 9:36 am
help! trying to generate band structure of my system

Last post by merzuk.kaltak « Mon Mar 30, 2020 9:33 am
Replies: 1
by wenkai_zhang » Mon Feb 10, 2020 5:18 pm

1 Replies

4072 Views

Last post by merzuk.kaltak
Mon Mar 30, 2020 9:33 am
format of the PROCAR file

Last post by merzuk.kaltak « Mon Mar 23, 2020 3:37 pm
Replies: 3
by igor » Mon Apr 23, 2007 2:25 pm

3 Replies

8109 Views

Last post by merzuk.kaltak
Mon Mar 23, 2020 3:37 pm
internal ERROR: LINEAR_RESPONSE_DIIS matrix is zero

Last post by henrique_miranda « Mon Mar 23, 2020 11:22 am
Replies: 2
by jacekwu » Tue Feb 19, 2019 3:04 am

2 Replies

5495 Views

Last post by henrique_miranda
Mon Mar 23, 2020 11:22 am
Energy Contributions and Total Energy

Last post by maximilian_hoedl1 « Mon Mar 23, 2020 9:40 am
Replies: 2
by maximilian_hoedl1 » Fri Mar 20, 2020 3:36 pm

2 Replies

7414 Views

Last post by maximilian_hoedl1
Mon Mar 23, 2020 9:40 am
phase in PROCAR for LORBIT=12

Last post by xiaoming_wang « Tue Mar 10, 2020 8:00 pm
Replies: 3
by xiaoming_wang » Mon Feb 10, 2020 6:12 am

3 Replies

6285 Views

Last post by xiaoming_wang
Tue Mar 10, 2020 8:00 pm
Partial Pair correlation functions

Last post by henrique_miranda « Wed Mar 04, 2020 9:24 am
Replies: 2
by powert » Thu Jul 06, 2017 8:42 pm

2 Replies

4855 Views

Last post by henrique_miranda
Wed Mar 04, 2020 9:24 am
Question about phases in PROCAR

Last post by xiaoming_wang « Wed Mar 04, 2020 4:52 am
Replies: 6
by tomic » Fri Aug 23, 2013 3:42 pm

6 Replies

10252 Views

Last post by xiaoming_wang
Wed Mar 04, 2020 4:52 am
Starting an unconstrained collinear magnetism calculation from a pre-converged constrained calculation

Last post by henrique_miranda « Tue Feb 25, 2020 1:19 pm
Replies: 1
by mdh1992 » Tue Feb 25, 2020 9:51 am

1 Replies

5377 Views

Last post by henrique_miranda
Tue Feb 25, 2020 1:19 pm

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