Using VASP

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Energy conserved in MD simulation using NVE ensemble

Last post by martin.schlipf « Thu Jul 09, 2020 7:15 am
Replies: 5
by gniding » Tue Jul 07, 2020 5:31 am

5 Replies

4624 Views

Last post by martin.schlipf
Thu Jul 09, 2020 7:15 am
Proper piezoelectric tensor

Last post by jacekwu « Wed Jul 01, 2020 9:27 am
Replies: 5
by phenyl » Thu May 26, 2011 1:57 am

5 Replies

5470 Views

Last post by jacekwu
Wed Jul 01, 2020 9:27 am
Help with NEB (VTST)

Last post by lavrenty_gutsev « Sat Jun 27, 2020 7:51 am
Replies: 4
by lavrenty_gutsev » Mon Mar 02, 2020 12:03 pm

4 Replies

5082 Views

Last post by lavrenty_gutsev
Sat Jun 27, 2020 7:51 am
Point group symmetry of a space group

Last post by fislam « Fri Jun 26, 2020 9:07 am
Replies: 2
by fislam » Thu Jun 25, 2020 3:37 pm

2 Replies

4417 Views

Last post by fislam
Fri Jun 26, 2020 9:07 am
Piezoelectric tensor calculations (LEPSILON)

Last post by martin.schlipf « Mon Jun 22, 2020 2:34 pm
Replies: 1
by marcofronzi » Mon Jun 22, 2020 2:13 am

1 Replies

3312 Views

Last post by martin.schlipf
Mon Jun 22, 2020 2:34 pm
LOCPOT with LDAU

Last post by martin.schlipf « Mon Jun 22, 2020 2:19 pm
Replies: 1
by geunsik_lee1 » Fri Jun 19, 2020 7:53 am

1 Replies

2545 Views

Last post by martin.schlipf
Mon Jun 22, 2020 2:19 pm
MD get data of lattice constant-Temperature

Last post by martin.schlipf « Mon Jun 22, 2020 2:14 pm
Replies: 1
by xiaohan_bie1 » Mon Jun 22, 2020 4:36 am

1 Replies

2629 Views

Last post by martin.schlipf
Mon Jun 22, 2020 2:14 pm
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

5607 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

3270 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

3747 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

3666 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

2555 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

3880 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

3046 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

3257 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

2680 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

2902 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

2405 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

2291 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

2484 Views

Last post by merzuk.kaltak
Mon Mar 30, 2020 9:33 am

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